按“信号通路”分类 - 小分子和化合物库

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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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(R)-磷酸单-[2-氨基-2-(3-辛基-苯基氨基甲酰基)-乙基]酯
- ≥99%
CAS号: 449173-19-7 Compound CID : 11588811

分子式: C₁₇H₂₉N₂O₅P 分子量: 372.396

IUPAC Name: [(2R)-2-amino-3-(3-octylanilino)-3-oxopropyl] dihydrogen phosphate

SMILES: CCCCCCCCC1=CC(=CC=C1)NC(=O)C(COP(=O)(O)O)N

InChIKey: MRUSUGVVWGNKFE-MRXNPFEDSA-N

InChI: 1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1
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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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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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SEW2871,S1P 1激动剂
- ≥98%
CAS号: 256414-75-2 Compound CID : 4077460

分子式: C₂₀H₁₀F₆N₂OS 分子量: 440.36

IUPAC Name: 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

SMILES: C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F

InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N

InChI: 1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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D-赤型鞘氨醇-1-磷酸
- ≥98%
CAS号: 26993-30-6

分子式: C₁₈H₃₈NO₅P 分子量: 379.472

IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

SMILES: CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O

InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N

InChI: 1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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JNK-IN-7
- ≥98%
CAS号: 1408064-71-0

分子式: C₂₈H₂₇N₇O₂ 分子量: 493.56

IUPAC Name: 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

SMILES: CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4

InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N

InChI: 1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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ACT-334441
- ≥97%
CAS号: 1262414-04-9 EC号: 875-786-9

分子式: C₂₅H₃₁N₃O₅ 分子量: 453.53

IUPAC Name: (2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

SMILES: CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OCC(CO)O

InChIKey: KJKKMMMRWISKRF-FQEVSTJZSA-N

InChI: 1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
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Ponesimod,磷酸鞘氨醇受体激动剂
- ≥97%
CAS号: 854107-55-4 Compound CID : 11363176

分子式: C23H25ClN2O4S 分子量: 460.974

IUPAC Name: (5Z)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

SMILES: CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C

InChIKey: LPAUOXUZGSBGDU-ULCCENQXSA-N

InChI: 1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1
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塞拉非莫德
- ≥97%
CAS号: 891859-12-4

分子式: C₂₇H₃₃NO₄ 分子量: 435.564

IUPAC Name: 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

SMILES: CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC

InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N

InChI: 1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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芬戈莫德
- ≥97%
CAS号: 162359-55-9

分子式: C₁₉H₃₃NO₂ 分子量: 307.47

IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N

InChI: 1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
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来他替尼
- ≥98%
CAS号: 111358-88-4

分子式: C₂₆H₂₁N₃O₄ 分子量: 439.46

IUPAC Name: (15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

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

InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N

InChI: 1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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