小分子和化合物库

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8 项目

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  1. Thalidomide-O-COOH
      规格或纯度 :
    • ≥98%(HPLC)
    CAS号: 1061605-21-7        Compound CID : 25015436
    分子式: C15H12N2O7        分子量: 332.26
    IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
    SMILES: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)O
    InChIKey: ZVWIXIGBWIEDFO-UHFFFAOYSA-N
    InChI: 1S/C15H12N2O7/c18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20/h1-3,8H,4-6H2,(H,19,20)(H,16,18,21)
  2. (+)-JQ1,BET溴结构域抑制剂
      规格或纯度 :
    • ≥98%(HPLC)
    CAS号: 1268524-70-4
    分子式: C23H25ClN4O2S        分子量: 456.99
    IUPAC Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
    SMILES: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
    InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
    InChI: 1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
  3. I-BET762,的BRD抑制剂
    CAS号: 1260907-17-2
    分子式: C22H22ClN5O2        分子量: 423.9
    IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
    SMILES: CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
    InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
    InChI: 1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
  4. 基于吉非替尼的 PROTAC 3
    CAS号: 2230821-27-7        Compound CID : 135156947
    分子式: C47H57ClFN7O8S        分子量: 934.52
    IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrroSee more
    SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)O
    InChIKey: NICKHWYZMNLEPJ-TZSMONEZSA-N
    InChI: 1S/C47H57ClFN7O8S/c1-29-42(65-28-53-29)31-11-9-30(10-12-31)25-50-45(59)38-22-33(57)26-56(38)46(60)43(47(2,3)4)55-41(58)15-18-63-20-19-62-16-7-6-8-17-64-40-23-34-37(24-39(40)61-5)51-27-52-44(34)54-32-1See more
  5. AT 1,是由von Hippel-Lindau配体和BRD4配体相连的PROTAC
      规格或纯度 :
    • ≥98%(HPLC)
    CAS号: 2098836-45-2        Compound CID : 124201841
    分子式: C48H58ClN9O5S3        分子量: 972.68
    IUPAC Name: (2S,4R)-1-[(2R)-2-acetamido-3-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexylsulfanyl]-3-methylbutanSee more
    SMILES: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C
    InChIKey: SQNZDYHMCMIGGV-TZPPCSJFSA-N
    InChI: 1S/C48H58ClN9O5S3/c1-27-29(3)66-47-40(27)41(33-16-18-35(49)19-17-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-20-10-8-9-11-21-65-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-12-14-34(See more
  6. ARCC 4,雄激素受体降解剂
      规格或纯度 :
    • ≥98%(HPLC)
    CAS号: 1973403-00-7        Compound CID : 154701569
    分子式: C₅₃H₅₆F₃N₇O₇S₂        分子量: 1024.18
    IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-mSee more
    SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCCCOC4=CC=C(C=C4)C5=CC=C(C=C5)N6C(=S)N(C(=O)C6(C)C)C7=CC(=C(C=C7)C#N)C(F)(F)F)O.O
    InChIKey: NBHWEDHRTGEGEB-VKZLHUHRSA-N
    InChI: 1S/C53H56F3N7O7S2.H2O/c1-32-45(72-31-59-32)36-11-9-33(10-12-36)28-58-47(66)43-26-40(64)29-61(43)48(67)46(51(2,3)4)60-44(65)30-69-23-7-8-24-70-41-21-16-35(17-22-41)34-13-18-38(19-14-34)63-50(71)62(49(6See more
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