联苯及其衍生物

TAK-070

技术标识符

IUPAC名称

N,N-dimethyl-2-[(2R)-6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine

SMILES

CN(CC[C@@H]1CCc2c(C1)ccc(c2)OCc1ccc(cc1)c1ccccc1)C

InChIKey

SETMAZMOXYOEJA-NRFANRHFSA-N

InChI

1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1

关联靶标

Beta-secretase 1

T2328

技术标识符

IUPAC名称

3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile

SMILES

COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)c1ccc(cc1F)C#N

InChIKey

BJOOHYLOKXAENV-AHWVRZQESA-N

InChI

1S/C26H26FN3O/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3/t24-,26-/m0/s1

关联靶标

Substance-P receptor

SR1555

技术标识符

IUPAC名称

1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone

SMILES

CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O

InChIKey

LTFVNEZXOPUABB-UHFFFAOYSA-N

InChI

1S/C22H22F6N2O2/c1-15(31)30-12-10-29(11-13-30)14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20(32,21(23,24)25)22(26,27)28/h2-9,32H,10-14H2,1H3

关联靶标

Nuclear receptor ROR-gamma

T-226296

技术标识符

IUPAC名称

N-[6-(dimethylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide

SMILES

CN(CC1CCc2c(C1)ccc(c2)NC(=O)c1ccc(cc1)c1ccc(cc1)F)C

InChIKey

GXAQELJVODWLDD-UHFFFAOYSA-N

InChI

1S/C26H27FN2O/c1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30)

关联靶标

Melanin-concentrating hormone receptor 1

SR9238

技术标识符

IUPAC名称

ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate

SMILES

CCOC(=O)c1ccc(o1)CN(S(=O)(=O)c1c(C)cc(cc1C)C)Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)C

InChIKey

HDZWHJYZJWLTAG-UHFFFAOYSA-N

InChI

1S/C31H33NO7S2/c1-6-38-31(33)29-15-14-27(39-29)20-32(41(36,37)30-22(3)16-21(2)17-23(30)4)19-24-10-12-25(13-11-24)26-8-7-9-28(18-26)40(5,34)35/h7-18H,6,19-20H2,1-5H3

关联靶标

Oxysterols receptor LXR-beta, Oxysterols receptor LXR-alpha

S9947

技术标识符

IUPAC名称

phenylmethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

SMILES

O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1

InChIKey

FLOLVFLAXFXKBU-UHFFFAOYSA-N

InChI

1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)

关联靶标

Potassium channel subfamily K member 3, Potassium voltage-gated channel subfamily A member 3, Potassium voltage-gated channel subfamily A member 5

RPR121154

技术标识符

IUPAC名称

2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine

SMILES

CN=C(Nc1ccc(c(c1)c1ccccc1)OCCc1ccccc1)N

InChIKey

QXDMVRPQHNFBSZ-UHFFFAOYSA-N

InChI

1S/C22H23N3O/c1-24-22(23)25-19-12-13-21(20(16-19)18-10-6-3-7-11-18)26-15-14-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H3,23,24,25)

关联靶标

C5a anaphylatoxin chemotactic receptor 1

RO5488608

技术标识符

IUPAC名称

3-{3-[7-methyl-2-oxo-8-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl}benzene-1-sulfonic acid

SMILES

O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1cccc(c1)S(=O)(=O)O

InChIKey

FQNZBSFUVZKONP-UHFFFAOYSA-N

InChI

1S/C23H17F3N2O4S/c1-13-8-20-21(11-18(13)23(24,25)26)28-22(29)12-19(27-20)16-6-2-4-14(9-16)15-5-3-7-17(10-15)33(30,31)32/h2-11H,12H2,1H3,(H,28,29)(H,30,31,32)

关联靶标

Metabotropic glutamate receptor 2

Nag 26

技术标识符

IUPAC名称

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

SMILES

COc1ccc(cc1S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1cccc(c1)C)c1cccc(c1)C(=O)N(C)C

InChIKey

RHLMXWCISNJNDH-UHFFFAOYSA-N

InChI

1S/C32H34N4O5S/c1-22-8-5-10-25(18-22)31(37)34-17-16-33-27-12-7-13-28(21-27)35-42(39,40)30-20-24(14-15-29(30)41-4)23-9-6-11-26(19-23)32(38)36(2)3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37)

关联靶标

Orexin receptor type 1, Orexin receptor type 2

NS5818

技术标识符

IUPAC名称

4-[4-[(3,5-dichlorophenyl)carbamoylamino]-2-(2H-tetrazol-5-yl)phenyl]-N,N-dimethylbenzamide

SMILES

O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(c(c1)c1[nH]nnn1)c1ccc(cc1)C(=O)N(C)C

InChIKey

FQIPXFVYNAMLDB-UHFFFAOYSA-N

InChI

1S/C23H19Cl2N7O2/c1-32(2)22(33)14-5-3-13(4-6-14)19-8-7-17(12-20(19)21-28-30-31-29-21)26-23(34)27-18-10-15(24)9-16(25)11-18/h3-12H,1-2H3,(H2,26,27,34)(H,28,29,30,31)

关联靶标

H(+)/Cl(-) exchange transporter 7

N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]thiophene-2-carboxamide

技术标识符

IUPAC名称

N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]thiophene-2-carboxamide

SMILES

CCc1nc2c(cc(cc2)N(Cc2ccccc2)C(=O)c2cccs2)c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

InChIKey

KDPHUUTUDFDLBT-UHFFFAOYSA-N

InChI

1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,4显示更多

关联靶标

Type-1 angiotensin II receptor, Type-2 angiotensin II receptor

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]phenyl]ethyl]-2-(triazol-2-yl)benzamide

技术标识符

IUPAC名称

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]phenyl]ethyl]-2-(triazol-2-yl)benzamide

SMILES

COc1ccc(cc1S(=O)(=O)Nc1cccc(c1)CCNC(=O)c1ccccc1n1nccn1)c1cccc(c1)C(=O)N(C)C

InChIKey

AMTAVIZAVFJXIJ-UHFFFAOYSA-N

InChI

1S/C33H32N6O5S/c1-38(2)33(41)26-10-7-9-24(21-26)25-14-15-30(44-3)31(22-25)45(42,43)37-27-11-6-8-23(20-27)16-17-34-32(40)28-12-4-5-13-29(28)39-35-18-19-36-39/h4-15,18-22,37H,16-17H2,1-3H3,(H,34,40)

关联靶标

Orexin receptor type 1, Orexin receptor type 2