哌嗪类

ACQ090

技术标识符

IUPAC名称

[(4S,4aS,8aR)-2-[3-(6-methoxypyridin-3-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

SMILES

COc1ccc(cn1)CC(CN1C[C@@H]2CCCC[C@@H]2[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)F)F)C

InChIKey

RDSAUPRYZCQORM-RIVQXRJNSA-N

InChI

1S/C30H40F2N4O2/c1-21(15-22-7-10-29(38-2)33-17-22)18-34-19-23-5-3-4-6-25(23)26(20-34)30(37)36-13-11-35(12-14-36)24-8-9-27(31)28(32)16-24/h7-10,16-17,21,23,25-26H,3-6,11-15,18-20H2,1-2H3/t21?,23-,25-,2显示更多

关联靶标

Somatostatin receptor type 3

ACT-451840

技术标识符

IUPAC名称

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

SMILES

N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1

InChIKey

BQZUYCCCNXOADJ-TVNMEPFQSA-N

InChI

1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44显示更多

6-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

技术标识符

IUPAC名称

6-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

SMILES

N#Cc1ccc(nc1)N1CCN(CC1)Cc1cn2c(n1)ccc(c2)Cl

InChIKey

UGDJVSURAKMIPU-UHFFFAOYSA-N

InChI

1S/C18H17ClN6/c19-15-2-4-18-22-16(13-25(18)11-15)12-23-5-7-24(8-6-23)17-3-1-14(9-20)10-21-17/h1-4,10-11,13H,5-8,12H2

关联靶标

G-protein coupled receptor 39

6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

技术标识符

IUPAC名称

6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

SMILES

N#Cc1ccc(nc1)N1CCN(C[C@H]1C)c1nnc(c2c1cc(Cl)cc2)Cc1ccccc1

InChIKey

XUZUIICAPXZZDU-GOSISDBHSA-N

InChI

1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1

关联靶标

Sphingosine-1-phosphate lyase 1

4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyridin-4-yl]benzonitrile

技术标识符

IUPAC名称

4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyridin-4-yl]benzonitrile

SMILES

COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(c1)c1cc(C#N)ccc1OC

InChIKey

GOMSKBLQVUFHHS-UHFFFAOYSA-N

InChI

1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28)

关联靶标

TRAF2 and NCK-interacting protein kinase

4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzonitrile

技术标识符

IUPAC名称

4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzonitrile

SMILES

N#Cc1ccc(cc1)c1n[nH]cc1CN1CCN([C@@H](C1)C)c1ccc(cn1)C(F)(F)F

InChIKey

VNTCGXMLDSKOKN-OAHLLOKOSA-N

InChI

1S/C22H21F3N6/c1-15-13-30(8-9-31(15)20-7-6-19(12-27-20)22(23,24)25)14-18-11-28-29-21(18)17-4-2-16(10-26)3-5-17/h2-7,11-12,15H,8-9,13-14H2,1H3,(H,28,29)/t15-/m1/s1

关联靶标

Inositol-trisphosphate 3-kinase A, Inositol-trisphosphate 3-kinase B, Inositol-trisphosphate 3-kinase C

2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile

技术标识符

SMILES

N#Cc1ccc(cc1N1CCN(C(C1=O)(C)C)C(=O)C)c1cc(c2n1ncnc2N)C(F)(F)F

InChIKey

ZDXIDBRGTYDHBQ-UHFFFAOYSA-N

InChI

1S/C22H20F3N7O2/c1-12(33)31-7-6-30(20(34)21(31,2)3)16-8-13(4-5-14(16)10-26)17-9-15(22(23,24)25)18-19(27)28-11-29-32(17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,27,28,29)

关联靶标

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform

1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine

技术标识符

IUPAC名称

1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine

SMILES

CN1CCN(CC1)c1ccc(cn1)c1cnc2c(c1)N(CCN2)Cc1cc(Cl)ccc1Cl

InChIKey

CSYSNPSPLOLFFI-UHFFFAOYSA-N

InChI

1S/C24H26Cl2N6/c1-30-8-10-31(11-9-30)23-5-2-17(14-28-23)18-13-22-24(29-15-18)27-6-7-32(22)16-19-12-20(25)3-4-21(19)26/h2-5,12-15H,6-11,16H2,1H3,(H,27,29)

关联靶标

Serine/threonine-protein kinase DCLK1, ALK tyrosine kinase receptor

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide

技术标识符

IUPAC名称

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide

SMILES

CC(C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c1ccc(cc1F)F)C(=O)NC(C)C)C1Cc2c(C1)cccc2)C

InChIKey

QGSYCKKZFPLTMQ-UBFVSLLYSA-N

InChI

1S/C28H33F2N3O3/c1-15(2)11-23-26(34)32-24(19-12-17-7-5-6-8-18(17)13-19)28(36)33(23)25(27(35)31-16(3)4)21-10-9-20(29)14-22(21)30/h5-10,14-16,19,23-25H,11-13H2,1-4H3,(H,31,35)(H,32,34)/t23-,24-,25-/m1/s显示更多

关联靶标

Oxytocin receptor

(+)-cyclazosin

技术标识符

IUPAC名称

[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-furan-2-ylmethanone

SMILES

COc1cc2nc(nc(c2cc1OC)N)N1CCN([C@@H]2[C@H]1CCCC2)C(=O)c1ccco1

InChIKey

XBRXTUGRUXGBPX-DLBZAZTESA-N

InChI

1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1

关联靶标

Alpha-1B adrenergic receptor, Alpha-1D adrenergic receptor, Alpha-1A adrenergic receptor

(+)-WAY 100135

技术标识符

IUPAC名称

(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide

SMILES

COc1ccccc1N1CCN(CC1)C[C@@H](C(=O)NC(C)(C)C)c1ccccc1

InChIKey

UMTDAKAAYOXIKU-HXUWFJFHSA-N

InChI

1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m1/s1

关联靶标

Cytochrome P450 1A2, Cytochrome P450 3A4, 5-hydroxytryptamine receptor 1B, 5-hydroxytryptamine receptor 1D, 5-hydroxytryptamine receptor 1A

(2S,4S)-ketoconazole

技术标识符

IUPAC名称

1-[4-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

SMILES

Clc1ccc(c(c1)Cl)[C@@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1

InChIKey

XMAYWYJOQHXEEK-JYFHCDHNSA-N

InChI

1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1

关联靶标

Cholesterol 7-alpha-monooxygenase, Cholesterol side-chain cleavage enzyme, mitochondrial, Cytochrome P450 3A4, Steroid 21-hydroxylase, Cytochrome P450 11B1, mitochondrial, Aromatase