小分子和化合物库

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WEHI-539
CAS号 : 1431866-33-9 Compound CID : 71297207

分子式: C₃₁H₂₉N₅O₃S₂ 分子量: 583.72

IUPAC Name: 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid

SMILES: C1CC2=C(C=C(C=C2)C3=NC(=C(S3)CCCOC4=CC=C(C=C4)CN)C(=O)O)C(=NNC5=NC6=CC=CC=C6S5)C1

InChIKey: JKMWZKPAXZBYEH-JWHWKPFMSA-N

InChI: InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+

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A-1155463,BCL-XL抑制剂
- ≥97%
CAS号 : 1235034-55-5 Compound CID : 59447577

分子式: C₃₅H₃₂FN₅O₄S₂ 分子量: 669.79

IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

SMILES: CN(C)CC#CC1=CC(=C(C=C1)OCCCC2=C(N=C(S2)N3CCC4=C(C3)C(=CC=C4)C(=O)NC5=NC6=CC=CC=C6S5)C(=O)O)F

InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N

InChI: InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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ABT-263,小分子Bcl-2家族蛋白抑制剂
- ≥98%
CAS号 : 923564-51-6 Compound CID : 24978538

分子式: C₄₇H₅₅ClF₃N₅O₆S₃ 分子量: 974.61

IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

SMILES: CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C

InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N

InChI: InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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Venetoclax (ABT-199)
- 10mM in DMSO
CAS号 : 1257044-40-8(DMSO)

分子式: C₄₅H₅₀ClN₇O₇S 分子量: 868.44

SMILES: CC1(C)CCC(=C(C1)C2=CC=C(Cl)C=C2)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)N[S](=O)(=O)C5=CC=C(NCC6CCOCC6)C(=C5)[N+]([O-])=O)OC7=CN=C8[NH]C=CC8=C7
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Navitoclax (ABT-263)
- 10mM in DMSO
CAS号 : 923564-51-6(DMSO)

分子式: C₄₇H₅₅ClF₃N₅O₆S₃ 分子量: 974.61

SMILES: CC1(C)CCC(=C(CN2CCN(CC2)C3=CC=C(C=C3)C(=O)N[S](=O)(=O)C4=CC(=C(NC(CCN5CCOCC5)CSC6=CC=CC=C6)C=C4)[S](=O)(=O)C(F)(F)F)C1)C7=CC=C(Cl)C=C7
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ABT-737
- 10mM in DMSO
CAS号 : 852808-04-9(DMSO)

分子式: C₄₂H₄₅ClN₆O₅S₂ 分子量: 813.43

SMILES: CN(C)CCC(CSC1=CC=CC=C1)NC2=CC=C(C=C2[N+]([O-])=O)[S](=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=C(C=CC=C5)C6=CC=C(Cl)C=C6
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S55746
- ≥98%
CAS号 : 1448584-12-0 Compound CID : 71654876

分子式: C₄₃H₄₂N₄O₆ 分子量: 710.82

IUPAC Name: N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

SMILES: C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6CC5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1

InChIKey: VYXJULKGMXJVGI-XIFFEERXSA-N

InChI: InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
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棉子酚
- 10mM in DMSO
CAS号 : 303-45-7 Compound CID : 3503

分子式: C₃₀H₃₀O₈ 分子量: 518.55

IUPAC Name: 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

SMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O

InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N

InChI: InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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S55746
- 10mM in DMSO
CAS号 : 1448584-12-0 Compound CID : 71654876

分子式: C₄₃H₄₂N₄O₆ 分子量: 710.82

IUPAC Name: N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

SMILES: C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6CC5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1

InChIKey: VYXJULKGMXJVGI-XIFFEERXSA-N

InChI: InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
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奥巴克拉 (GX15-070)
- 10mM in DMSO
CAS号 : 803712-67-6(DMSO) Compound CID : 57353643

分子式: C₂₀H₁₉N₃O 分子量: 317.38

IUPAC Name: 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole

SMILES: CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C

InChIKey: CVCLJVVBHYOXDC-UHFFFAOYSA-N

InChI: InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3
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Tapotoclax
- ≥98%
CAS号 : 1883727-34-1 Compound CID : 118910268

分子式: C₃₃H₄₁ClN₂O₅S 分子量: 613.21

IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13\u03bb6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

SMILES: CC1CC=CC(C2CCC2CN3CC4(CCCC5=C4C=CC(=C5)Cl)COC6=C3C=C(C=C6)C(=O)NS(=O)(=O)C1C)OC

InChIKey: JQNINBDKGLWYMU-GEAQBIRJSA-N

InChI: InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1
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S55746 hydrochloride
- ≥98%
CAS号 : 1448525-91-4 Compound CID : 71654876

分子式: C₄₃H₄₃ClN₄O₆ 分子量: 747.28

IUPAC Name: N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

SMILES: C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6CC5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1

InChIKey: VYXJULKGMXJVGI-XIFFEERXSA-N

InChI: InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
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