按“信号通路”分类 - 小分子和化合物库

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AGI-5198,突变体异柠檬酸脱氢酶1（mIDH1）的有效抑制剂
- ≥98%
CAS号: 1355326-35-0

分子式: C₂₇H₃₁FN₄O₂ 分子量: 462.56

IUPAC Name: N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide

SMILES: CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C

InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N

InChI: 1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
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艾伏尼布
- ≥98%
CAS号: 1448347-49-6

分子式: C₂₈H₂₂ClF₃N₆O₃ 分子量: 582.96

IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

SMILES: C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N

InChI: 1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-See more
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Vorasidenib (AG-881),抑制剂
- ≥98%
CAS号: 1644545-52-7 Compound CID : 117817422

分子式: C₁₄H₁₃ClF₆N₆ 分子量: 414.74

IUPAC Name: 6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

SMILES: CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F

InChIKey: QCZAWDGAVJMPTA-RNFRBKRXSA-N

InChI: 1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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TC-E 5008,突变异柠檬酸脱氢酶1（mIDH1）抑制剂
CAS号: 50405-58-8 Compound CID : 13590964

分子式: C₁₃H₁₃NO₂ 分子量: 215.25

IUPAC Name: 6-benzyl-1-hydroxy-4-methylpyridin-2-one

SMILES: CC1=CC(=O)N(C(=C1)CC2=CC=CC=C2)O

InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N

InChI: 1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3

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AG-120（外消旋）
- ≥98%
CAS号: 1448346-63-1

分子式: C₂₈H₂₂ClF₃N₆O₃ 分子量: 582.96

IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

SMILES: C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

InChIKey: WIJZXSAJMHAVGX-XADRRFQNSA-N

InChI: 1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-See more
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IDH-305
- ≥98%
CAS号: 1628805-46-8 Compound CID : 90415637

分子式: C₂₃H₂₂F₄N₆O₂ 分子量: 490.45

IUPAC Name: (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

SMILES: CC1=CC(=NC=C1C2=CC(=NC=C2)C(F)(F)F)C(C)NC3=NC=CC(=N3)N4C(COC4=O)C(C)F

InChIKey: DCGDPJCUIKLTDU-SUNYJGFJSA-N

InChI: 1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
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酸浆苦味素F
- ≥98%
CAS号: 57423-71-9 Compound CID : 44577488

分子式: C₂₈H₃₀O₁₀ 分子量: 526.53

IUPAC Name: (1R,2R,4R,6S,11R,12S,15R,18S,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone

SMILES: CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C

InChIKey: VSLWNSSUMFSGFF-IFSNGKJOSA-N

InChI: 1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+See more
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BAY 1436032
- ≥98%
CAS号: 1803274-65-8

分子式: C₂₆H₃₀F₃N₃O₃ 分子量: 489.53

IUPAC Name: 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

SMILES: CC1CC(CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F

InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N

InChI: 1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1
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奥塔西德尼（FT-2102）
- ≥98%
CAS号: 1887014-12-1

分子式: C₁₈H₁₅ClN₄O₂ 分子量: 354.79

IUPAC Name: 5-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

SMILES: CC(C1=CC2=C(C=CC(=C2)Cl)NC1=O)NC3=CC=C(N(C3=O)C)C#N

InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N

InChI: 1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1
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AGI-5198
- 10mM in DMSO
CAS号: 1355326-35-0

分子式: C₂₇H₃₁FN₄O₂ 分子量: 462.56

IUPAC Name: N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide

SMILES: CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C

InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N

InChI: 1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
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AG-120(外消旋)
- 10mM in DMSO
CAS号: 1448346-63-1

分子式: C₂₈H₂₂ClF₃N₆O₃ 分子量: 582.96

IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

SMILES: C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

InChIKey: WIJZXSAJMHAVGX-XADRRFQNSA-N

InChI: 1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-See more
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奥塔西德尼(FT-2102)
- 10mM in DMSO
CAS号: 1887014-12-1

分子式: C₁₈H₁₅ClN₄O₂ 分子量: 354.79

IUPAC Name: 5-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

SMILES: CC(C1=CC2=C(C=CC(=C2)Cl)NC1=O)NC3=CC=C(N(C3=O)C)C#N

InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N

InChI: 1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1
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