按“信号通路”分类 - 小分子和化合物库

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阿哌沙班
- ≥99%
CAS号: 503612-47-3 EC号: 639-684-6

分子式: C₂₅H₂₅N₅O₄ 分子量: 459.51

IUPAC Name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide

SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N

InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N

InChI: 1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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奥米沙班
- ≥98%
CAS号: 193153-04-7

分子式: C₂₅H₂₈N₄O₄ 分子量: 448.53

IUPAC Name: methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

SMILES: CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N

InChI: 1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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β-五没食子酰葡萄糖
CAS号: 14937-32-7

分子式: C₄₁H₃₂O₂₆ 分子量: 940.677

IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

InChIKey: QJYNZEYHSMRWBK-NIKIMHBISA-N

InChI: 1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-See more
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5-R-利伐沙班
- ≥99%
CAS号: 865479-71-6 Compound CID : 11524901

分子式: C₁₉H₁₈ClN₃O₅S 分子量: 435.88

IUPAC Name: 5-chloro-N-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

SMILES: C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl

InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N

InChI: 1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1
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利伐沙班
- ≥99%
CAS号: 366789-02-8 EC号: 685-132-2 Compound CID : 9875401

分子式: C₁₉H₁₈ClN₃O₅S 分子量: 435.88

IUPAC Name: 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

SMILES: C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl

InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N

InChI: 1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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R406（游离碱）
- ≥99%
CAS号: 841290-80-0 Compound CID : 11213558

分子式: C₂₂H₂₃FN₆O₅ 分子量: 470.45

IUPAC Name: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

SMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C

InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N

InChI: 1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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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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CYC116,Aurora A/B抑制剂
- ≥98%
CAS号: 693228-63-6

分子式: C₁₈H₂₀N₆OS 分子量: 368.46

IUPAC Name: 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

SMILES: CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4

InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N

InChI: 1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
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CX-4945 (Silmitasertib),CK2抑制剂
- ≥98%
CAS号: 1009820-21-6

分子式: C₁₉H₁₂ClN₃O₂ 分子量: 349.77

IUPAC Name: 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

SMILES: C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4

InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N

InChI: 1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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依度沙班
- ≥98%
CAS号: 480449-70-5

分子式: C₂₄H₃₀ClN₇O₄S 分子量: 548.06

IUPAC Name: N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C

InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N

InChI: 1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)See more
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GSK1059615,PI 3-激酶抑制剂
- ≥98%
CAS号: 958852-01-2

分子式: C₁₈H₁₁N₃O₂S 分子量: 333.36

IUPAC Name: (5Z)-5-[(4-pyridin-4-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

SMILES: C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4

InChIKey: QDITZBLZQQZVEE-YBEGLDIGSA-N

InChI: 1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
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Abemaciclib,CDK4/6 抑制剂
- ≥97%
CAS号: 1231929-97-7

分子式: C₂₇H₃₂F₂N₈ 分子量: 506.59

IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F

InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N

InChI: 1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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