JAK
-
BD750CAS号 : 892686-59-8 Compound CID : 16459674分子式: C14H13N3OS 分子量: 271.34IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-oneSMILES: C1CCC2=C(C1)C(=O)N(N2)C3=NC4=CC=CC=C4S3InChIKey: QWUHPPCZZXKXOQ-UHFFFAOYSA-NInChI: InChI=1S/C14H13N3OS/c18-13-9-5-1-2-6-10(9)16-17(13)14-15-11-7-3-4-8-12(11)19-14/h3-4,7-8,16H,1-2,5-6H2
-
塞杜拉替尼CAS号 : 1198300-79-6 Compound CID : 44595079分子式: C20H27N7O3S 分子量: 445.54IUPAC Name: 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamideSMILES: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)NInChIKey: BGLPECHZZQDNCD-UHFFFAOYSA-NInChI: InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
-
盐酸舍杜拉替尼(PRT062070)CAS号 : 1369761-01-2 Compound CID : 56960607分子式: C20H28ClN7O3S 分子量: 482IUPAC Name: 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochlorideSMILES: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N.ClInChIKey: IYULGYKOHUAYCG-UHFFFAOYSA-NInChI: InChI=1S/C20H27N7O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14;/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25);1H
-
仙茅苷CAS号 : 85643-19-2 Compound CID : 158845分子式: C22H26O11 分子量: 466.44IUPAC Name: [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoateSMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)OInChIKey: SJJRKHVKAXVFJQ-QKYBYQKWSA-NInChI: InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
-
DTP3CAS号 : 1809784-29-9 Compound CID : 86295191分子式: C26H35N7O5 分子量: 525.6IUPAC Name: (2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamideSMILES: CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NInChIKey: AOUZPXZGMZUQQS-YPAWHYETSA-NInChI: InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1
-
Decernotinib (VX-509)CAS号 : 944842-54-0 Compound CID : 59422203分子式: C18H19F3N6O 分子量: 392.38IUPAC Name: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamideSMILES: CCC(C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-NInChI: InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
-
非戈替尼(GLPG0634)CAS号 : 1206161-97-8 Compound CID : 49831257分子式: C21H23N5O3S 分子量: 425.5IUPAC Name: N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamideSMILES: C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-NInChI: InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
-
FLLL32CAS号 : 1226895-15-3 Compound CID : 68019246分子式: C28H32O6 分子量: 464.55IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl]prop-2-en-1-oneSMILES: COC1=C(C=C(C=C1)C=CC(=O)C2(CCCCC2)C(=O)C=CC3=CC(=C(C=C3)OC)OC)OCInChIKey: NQDROBVIYYEMDQ-WFYKWJGLSA-NInChI: InChI=1S/C28H32O6/c1-31-22-12-8-20(18-24(22)33-3)10-14-26(29)28(16-6-5-7-17-28)27(30)15-11-21-9-13-23(32-2)25(19-21)34-4/h8-15,18-19H,5-7,16-17H2,1-4H3/b14-10+,15-11+
-
GLPG0634类似物CAS号 : 1206101-20-3 Compound CID : 49831257分子式: C23H18N6O2 分子量: 410.43IUPAC Name: N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamideSMILES: C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-NInChI: InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
-
GDC046CAS号 : 1258292-64-6 Compound CID : 49839561分子式: C16H13Cl2N3O2 分子量: 350.2IUPAC Name: 2,6-dichloro-N-[2-(cyclopropanecarbonylamino)pyridin-4-yl]benzamideSMILES: C1CC1C(=O)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)ClInChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-NInChI: InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
-
Ginsenoside Rk1CAS号 : 494753-69-4 Compound CID : 11499198分子式: C42H70O12 分子量: 767IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)CInChIKey: KWDWBAISZWOAHD-MHOSXIPRSA-NInChI: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
-
1,2,3,4,5,6-六溴环己烷CAS号 : 1837-91-8分子式: C6H6Br6 分子量: 557.54IUPAC Name: 1,2,3,4,5,6-hexabromocyclohexaneSMILES: C1(C(C(C(C(C1Br)Br)Br)Br)Br)BrInChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-NInChI: InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H