小分子和化合物库

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9 项目

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  1. 尼罗替尼 (AMN-107)
    CAS号 : 641571-10-0        Compound CID : 644241
    分子式: C28H22F3N7O        分子量: 529.53
    IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
    SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
    InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
    InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
  2. 亚精胺
    CAS号 : 124-20-9       
    分子式: C7H19N3        分子量: 145.25
    IUPAC Name: N'-(3-aminopropyl)butane-1,4-diamine
    SMILES: NCCCCNCCCN
    InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
    InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
  3. 塞来昔布
    CAS号 : 169590-42-5        Compound CID : 2662
    分子式: C17H14F3N3O2S        分子量: 381.37
    IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
    SMILES: CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
    InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
    InChI: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
  4. 高良姜素
    CAS号 : 548-83-4       
    分子式: C15H10O5        分子量: 270.24
    IUPAC Name: 3,5,7-trihydroxy-2-phenylchromen-4-one
    SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
    InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
    InChI: InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
  5. 乙酰唑胺
    CAS号 : 59-66-5        Compound CID : 1986
    分子式: C4H6N4O3S2        分子量: 222.25
    IUPAC Name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
    SMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)N
    InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
    InChI: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
  6. ROCK inhibitor-2
      规格或纯度 :
    • ≥99%
    CAS号 : 1127308-52-4        Compound CID : 51003130
    分子式: C21H20N2O2        分子量: 332.40
    IUPAC Name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
    SMILES: CC(C1=CC(=CC=C1)OC)NC(=O)C2=CC=C(C=C2)C3=CC=NC=C3
    InChIKey: JRVSFZKYQCETAH-OAHLLOKOSA-N
    InChI: InChI=1S/C21H20N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-15H,1-2H3,(H,23,24)/t15-/m1/s1
  7. HSD1590
      规格或纯度 :
    • ≥99%
    CAS号 : 2379279-96-4        Compound CID : 139030519
    分子式: C20H18BN3O3        分子量: 359.19
    IUPAC Name: [2-methoxy-3-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenyl]boronic acid
    SMILES: B(C1=C(C(=CC=C1)C2=NC3=C(C4=C2CCC4)C5=C(C=C3)NN=C5)OC)(O)O
    InChIKey: WTZMCUOBQPTERK-UHFFFAOYSA-N
    InChI: InChI=1S/C20H18BN3O3/c1-27-20-13(6-3-7-15(20)21(25)26)19-12-5-2-4-11(12)18-14-10-22-24-16(14)8-9-17(18)23-19/h3,6-10,25-26H,2,4-5H2,1H3,(H,22,24)
  8. LX7101
    CAS号 : 1192189-69-7       
    分子式: C23H29N7O3        分子量: 451.52
    IUPAC Name: [3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
    SMILES: CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(C)C
    InChIKey: PWPNYABQEOGNNC-UHFFFAOYSA-N
    InChI: InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
  9. SAR407899
      规格或纯度 :
    • ≥99%
    CAS号 : 923359-38-0        Compound CID : 15604510
    分子式: C14H16N2O2        分子量: 244.29
    IUPAC Name: 6-piperidin-4-yloxy-2H-isoquinolin-1-one
    SMILES: C1CNCCC1OC2=CC3=C(C=C2)C(=O)NC=C3
    InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
    InChI: InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17)
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