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Biochemicals

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  1. Lovastatin, HMG-CoA reductase inhibitor
    Cas Number: 75330-75-5
    Formula:  C24H36O5        Molecular Weight: 404.54
    IUPAC Name:  [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
    SMILES:  CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
    InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
    InChI:  InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4show more
    Synonyms: 1,2,6,7,8,8a-Hexahydro-beta,delta-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutyoxy)-1-naphthaleneheptanoic acid delta-...
  2. Regorafenib (BAY 73-4506), Nerve growth factor receptor Trk-A
    Cas Number: 755037-03-7        Compound CID:  11167602
    Formula:  C21H15ClF4N4O3        Molecular Weight: 482.82
    IUPAC Name:  4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
    SMILES:  CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
    InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
    InChI:  InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29show more
    Synonyms: CCG-269571 | AB00076187-01 | CHEBI:68647 | 755037-03-7 , Regorafenib | AC-25075 | MFCD16038047 | Regorafenib,BAY 73-4...
  3. Simvastatin, HMG-CoA reductase inhibitor
    Cas Number: 79902-63-9        Compound CID:  54454
    Formula:  C25H38O5        Molecular Weight: 418.57
    IUPAC Name:  [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
    SMILES:  CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
    InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
    InChI:  InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2show more
    Synonyms: BRN 4768037 | Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetra...
  4. Ketoconazole, Inhibitor of CYP3A4;Channel blocker of K v1.8
    Cas Number: 65277-42-1        EC Number: 265-667-4
    Formula:  C26H28Cl2N4O4        Molecular Weight: 531.43
    IUPAC Name:  1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
    SMILES:  CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
    InChIKey: XMAYWYJOQHXEEK-OZXSUGGESA-N
    InChI:  InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,2show more
    Synonyms: HMS3678J17 | Ketoconazole (k) | KTZ | MLS002222255 | N-(1,3,4-Trihydroxyoctadecan-2-yl)octadecanimidic acid | NCGC000...
  5. GTP 14564, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor beta
    Cas Number: 34823-86-4
    Formula:  C15H10N2O        Molecular Weight: 234.26
    IUPAC Name:  3-phenyl-1H-[1]benzofuro[3,2-c]pyrazole
    SMILES:  C1=CC=C(C=C1)C2=NNC3=C2OC4=CC=CC=C43
    InChIKey: DZQLVVLATXPWBK-UHFFFAOYSA-N
    InChI:  InChI=1S/C15H10N2O/c1-2-6-10(7-3-1)13-15-14(17-16-13)11-8-4-5-9-12(11)18-15/h1-9H,(H,16,17)
    Synonyms: HSCI1_000176 | BRD-K16664969-001-01-7 | GTPL5982 | CCG-206757 | GTP 14564 | AKOS024456938 | HMS3413E13 | J-019773 | Q...
  6. cholest-5-ene-3,25-diol, Agonist of GPR183;Agonist of RAR-related orphan receptor-γ
    Cas Number: 2140-46-7
    Formula:  C27H46O2        Molecular Weight: 402.653
    IUPAC Name:  (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthreshow more
    SMILES:  CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
    InChI:  InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,show more
    Synonyms: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodec...
  7. Ketoconazole
    Cas Number: 65277-42-1        EC Number: 265-667-4
    Formula:  C26H28Cl2N4O4        Molecular Weight: 531.43
    IUPAC Name:  1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
    SMILES:  CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
    InChIKey: XMAYWYJOQHXEEK-OZXSUGGESA-N
    InChI:  InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,2show more
    Synonyms: HMS3678J17 | Ketoconazole (k) | KTZ | MLS002222255 | N-(1,3,4-Trihydroxyoctadecan-2-yl)octadecanimidic acid | NCGC000...
  8. c-Kit-IN-3, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth f
    Cas Number: 2363169-01-9        Compound CID:  139030518
    Formula:  C26H20 ClF3N2O4        Molecular Weight: 516.90
    IUPAC Name:  2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
    SMILES:  COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)CC4=CC(=C(C=C4)Cl)C(F)(F)F
    InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
    InChI:  InChI=1S/C26H20ClF3N2O4/c1-34-23-13-18-21(14-24(23)35-2)31-10-9-22(18)36-17-6-4-16(5-7-17)32-25(33)12-15-3-8-20(27)19(11-15)26(28,29)30/h3-11,13-14H,1show more
    Synonyms: CHMFL-KIT-64 | 2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide | 2-[4-c...
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