按“信号通路”分类 - 小分子和化合物库

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ASP3026,间变性间变性淋巴瘤激酶（ALK）抑制剂
- ≥98%
CAS号: 1097917-15-1

分子式: C₂₉H₄₀N₈O₃S 分子量: 580.74

IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N

InChI: 1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
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帕波西利
- ≥99%
CAS号: 571190-30-2 EC号: 810-186-2

分子式: C₂₄H₂₉N₇O₂ 分子量: 447.53

IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one

SMILES: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C

InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N

InChI: 1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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PHA-848125,ATP竞争性CDK2和TRKA抑制剂
- ≥98%
CAS号: 802539-81-7

分子式: C₂₅H₃₂N₈O 分子量: 460.57

IUPAC Name: N,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxamide

SMILES: CC1(CC2=CN=C(N=C2C3=C1C(=NN3C)C(=O)NC)NC4=CC=C(C=C4)N5CCN(CC5)C)C

InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N

InChI: 1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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鲁索替尼 (INCB018424)
- ≥98%
CAS号: 941678-49-5 Compound CID : 25126798

分子式: C₁₇H₁₈N₆ 分子量: 306.37

IUPAC Name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

SMILES: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N

InChI: 1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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R547,cdk抑制剂
- ≥98%
CAS号: 741713-40-6 Compound CID : 6918852

分子式: C₁₈H₂₁F₂N₅O₄S 分子量: 441.45

IUPAC Name: [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

SMILES: COC1=C(C(=C(C=C1)F)F)C(=O)C2=CN=C(N=C2N)NC3CCN(CC3)S(=O)(=O)C

InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N

InChI: 1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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星形孢菌素
- ≥98%
CAS号: 62996-74-1 Compound CID : 44259

分子式: C₂₈H₂₆N₄O₃ 分子量: 466.53

IUPAC Name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N

InChI: 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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SNS-032 (BMS-387032)
- ≥98%
CAS号: 345627-80-7 Compound CID : 3025986

分子式: C₁₇H₂₄N₄O₂S₂ 分子量: 380.53

IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

SMILES: CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3

InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N

InChI: 1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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苏尼替尼
- ≥99%
CAS号: 557795-19-4 Compound CID : 5329102

分子式: C₂₂H₂₇FN₄O₂ 分子量: 398.47

IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C

InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N

InChI: 1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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司美替尼 (AZD6244)
- ≥99%
CAS号: 606143-52-6 Compound CID : 10127622

分子式: C₁₇H₁₅BrClFN₄O₃ 分子量: 457.69

IUPAC Name: 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

SMILES: CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO

InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N

InChI: 1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
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Fedratinib(SAR302503,TG101348)
- ≥98%
CAS号: 936091-26-8 Compound CID : 16722836

分子式: C₂₇H₃₆N₆O₃S 分子量: 524.68

IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

SMILES: CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4

InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N

InChI: 1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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陶扎色替
- ≥98%
CAS号: 639089-54-6 Compound CID : 5494449

分子式: C₂₃H₂₈N₈OS 分子量: 464.6

IUPAC Name: N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C

InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N

InChI: 1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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Y-33075,ROCK 抑制剂
- ≥98%
CAS号: 199433-58-4 Compound CID : 9810884

分子式: C₁₆H₁₆N₄O 分子量: 280.33

IUPAC Name: 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide

SMILES: CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N

InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N

InChI: 1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
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