按“信号通路”分类 - 小分子和化合物库

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Necrostatin-1,特异性坏死病抑制剂
- ≥99%
CAS号: 4311-88-0

分子式: C₁₃H₁₃N₃OS 分子量: 259.33

IUPAC Name: 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

SMILES: CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32

InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N

InChI: 1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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埃格列净
- ≥98%
CAS号: 1210344-57-2

分子式: C₂₂H₂₅ClO₇ 分子量: 436.88

IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl

InChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-N

InChI: 1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
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普纳替尼 (AP24534)
- ≥99%
CAS号: 943319-70-8

分子式: C₂₉H₂₇F₃N₆O 分子量: 532.57

IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5

InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N

InChI: 1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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根皮苷
- ≥98%
CAS号: 60-81-1 EC号: 200-487-1 Compound CID : 6072

分子式: C₂₁H₂₄O₁₀ 分子量: 436.45

IUPAC Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N

InChI: 1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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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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卡格列净
- ≥98%
CAS号: 842133-18-0

分子式: C₂₄H₂₅FO₅S 分子量: 444.52

IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES: CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

InChI: 1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
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达格列嗪
- ≥99%
CAS号: 461432-26-8

分子式: C₂₁H₂₅ClO₆ 分子量: 408.87

IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl

InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N

InChI: 1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
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依帕列净 (BI 10773)
- ≥99%
CAS号: 864070-44-0

分子式: C₂₃H₂₇ClO₇ 分子量: 450.91

IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES: C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl

InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N

InChI: 1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
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GSK2606414,PERK抑制剂
- ≥98%
CAS号: 1337531-36-8

分子式: C₂₄H₂₀F₃N₅O 分子量: 451.44

IUPAC Name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

SMILES: CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)C(F)(F)F

InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N

InChI: 1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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LX-4211,双重SGLT1/SGLT2抑制剂
- ≥98%
CAS号: 1018899-04-1

分子式: C₂₁H₂₅ClO₅S 分子量: 424.94

IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)O)O)O)Cl

InChIKey: QKDRXGFQVGOQKS-CRSSMBPESA-N

InChI: 1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
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Ipragliflozin,抑制剂
- ≥97%
CAS号: 761423-87-4

分子式: C₂₁H₂₁FO₅S 分子量: 404.45

IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES: C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)F

InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N

InChI: 1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
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Tofogliflozin,抑制剂
- ≥97%
CAS号: 903565-83-3 Compound CID : 46908929

分子式: C₂₂H₂₆O₆ 分子量: 386.444

IUPAC Name: (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

SMILES: CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2

InChIKey: VWVKUNOPTJGDOB-BDHVOXNPSA-N

InChI: 1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
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