按“信号通路”分类 - 小分子和化合物库

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全反式视黄醛
- ≥98%
CAS号: 116-31-4 EC号: 204-135-8

分子式: C₂₀H₂₈O 分子量: 284.44

IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N

InChI: 1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
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杨梅素
- ≥97%
CAS号: 529-44-2 EC号: 208-463-2

分子式: C₁₅H₁₀O₈ 分子量: 318.24

IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N

InChI: 1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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杨梅素
- ≥98%
CAS号: 529-44-2 EC号: 208-463-2

分子式: C₁₅H₁₀O₈ 分子量: 318.24

IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N

InChI: 1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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去甲二氢愈创木酸
- ≥95%
CAS号: 500-38-9

分子式: C₁₈H₂₂O₄ 分子量: 302.37

IUPAC Name: 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

SMILES: CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N

InChI: 1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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PF-562271,可逆FAK抑制剂
- ≥98%
CAS号: 717907-75-0

分子式: C₂₁H₂₀F₃N₇O₃S 分子量: 507.49

IUPAC Name: N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

SMILES: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C

InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N

InChI: 1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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PF-431396,双重FAK / PYK2抑制剂
- ≥98%
CAS号: 717906-29-1

分子式: C₂₂H₂₁F₃N₆O₃S 分子量: 506.5

IUPAC Name: N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

SMILES: CN(C1=CC=CC=C1CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C

InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N

InChI: 1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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PF 562271 苯磺酸盐
- ≥97%
CAS号: 939791-38-5

分子式: C₂₁H₂₀F₃N₇O₃S·C₆H₆O₃S 分子量: 665.66

IUPAC Name: benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

SMILES: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C.C1=CC=C(C=C1)S(=O)(=O)O

InChIKey: LKLWTLXTOVZFAE-UHFFFAOYSA-N

InChI: 1S/C21H20F3N7O3S.C6H6O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;7-10(8,9)6-4-2-1-3-5-6/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28See more
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迷迭香酸
- ≥97%
CAS号: 20283-92-5 Compound CID : 5281792

分子式: C₁₈H₁₆O₈ 分子量: 360.31

IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

InChI: 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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迷迭香酸
- ≥97%
CAS号: 20283-92-5 Compound CID : 5281792

分子式: C₁₈H₁₆O₈ 分子量: 360.31

IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

InChI: 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/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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TAE226(NVP-TAE226),双重 FAK 和 IGF-1R 抑制剂
- ≥99%
CAS号: 761437-28-9 Compound CID : 9934347

分子式: C₂₃H₂₅ClN₆O₃ 分子量: 468.94

IUPAC Name: 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

SMILES: CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC

InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N

InChI: 1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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