嘧啶和嘧啶衍生物

GDC-0134

技术标识符

SMILES

FC(Oc1cc(cnc1N)c1cc(nc(n1)N1CCC(C1)(F)F)N1C[C@@H]2C[C@H]1CO2)F

InChIKey

SKMKJBYBPYBDMN-RYUDHWBXSA-N

InChI

1S/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t11-,12-/m0/s1

关联靶标

Mitogen-activated protein kinase kinase kinase 12

GNE-0877

技术标识符

IUPAC名称

2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

SMILES

N#CC(n1nc(c(c1)Nc1ncc(c(n1)NC)C(F)(F)F)C)(C)C

InChIKey

ZPPUMAMZIMPJGP-UHFFFAOYSA-N

InChI

1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)

关联靶标

Cytochrome P450 1A2, Leucine-rich repeat serine/threonine-protein kinase 2

6-n-octylaminouracil

技术标识符

IUPAC名称

6-(octylamino)-1H-pyrimidine-2,4-dione

SMILES

CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1

InChIKey

PFSWASUQURIOOR-UHFFFAOYSA-N

InChI

1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h9H,2-8H2,1H3,(H3,13,14,15,16,17)

关联靶标

G-protein coupled receptor 84

6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

技术标识符

IUPAC名称

6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

SMILES

NCc1c(C)nc2n(c1c1ccc(cc1Cl)Cl)cc(n2)C(=O)NCCc1ccccn1

InChIKey

JGJABGSOYWQCSC-UHFFFAOYSA-N

InChI

1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-6-5-14(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-7-15-4-2-3-8-26-15/h2-6,8,10,12H,7,9,11,25H2,1H3,(H,27,31)

关联靶标

Dipeptidyl peptidase 4, Dipeptidyl peptidase 8, Dipeptidyl peptidase 9

6-(5-bromo-2-methoxyphenyl)-7H-purin-2-amine

技术标识符

IUPAC名称

6-(5-bromo-2-methoxyphenyl)-7H-purin-2-amine

SMILES

COc1ccc(cc1c1nc(N)nc2c1[nH]cn2)Br

InChIKey

KDNVOUMYSICLPF-UHFFFAOYSA-N

InChI

1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)

关联靶标

Bromodomain-containing protein 4

4-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine

技术标识符

IUPAC名称

4-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine

SMILES

O1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2

InChIKey

SZVLDZCYMADNPG-UHFFFAOYSA-N

InChI

1S/C25H21N5O/c1-2-4-24-22(3-1)21(9-10-26-24)23-16-28-30-17-19(15-27-25(23)30)18-5-7-20(8-6-18)29-11-13-31-14-12-29/h1-10,15-17H,11-14H2

关联靶标

TGF-beta receptor type-1, TGF-beta receptor type-2, Bone morphogenetic protein receptor type-1B, Bone morphogenetic protein receptor type-1A, Activin receptor type-1, Serine/threonine-protein kinase receptor R3, Activin receptor type-1B

4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

技术标识符

IUPAC名称

4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

SMILES

CN1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2

InChIKey

XBGWAKUQSRNWMA-UHFFFAOYSA-N

InChI

1S/C26H24N6/c1-30-12-14-31(15-13-30)21-8-6-19(7-9-21)20-16-28-26-24(17-29-32(26)18-20)22-10-11-27-25-5-3-2-4-23(22)25/h2-11,16-18H,12-15H2,1H3

关联靶标

TGF-beta receptor type-1, TGF-beta receptor type-2, Bone morphogenetic protein receptor type-1B, Bone morphogenetic protein receptor type-1A, Activin receptor type-1, Serine/threonine-protein kinase receptor R3, Activin receptor type-1B

4-[4-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]morpholine

技术标识符

IUPAC名称

4-[4-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]morpholine

SMILES

O1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1cn[nH]c1

InChIKey

WCDLCPLAAKUJNY-UHFFFAOYSA-N

InChI

1S/C19H18N6O/c1-3-17(24-5-7-26-8-6-24)4-2-14(1)16-9-20-19-18(12-23-25(19)13-16)15-10-21-22-11-15/h1-4,9-13H,5-8H2,(H,21,22)

关联靶标

TGF-beta receptor type-2, Bone morphogenetic protein receptor type-2, Bone morphogenetic protein receptor type-1B, Bone morphogenetic protein receptor type-1A, Vascular endothelial growth factor receptor 2, Activin receptor type-1, Serine/threonine-protein kinase receptor R3

2-Amino-4-(4-hydroxymethyl)phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

技术标识符

IUPAC名称

2-Amino-4-(4-hydroxymethyl)phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

SMILES

OCc1ccc(cc1)c1nc(N)nc2c1c(C#N)c[nH]2

InChIKey

BJQSJIPGTMBHKF-UHFFFAOYSA-N

InChI

1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)

关联靶标

Inhibitor of nuclear factor kappa-B kinase subunit alpha, Inhibitor of nuclear factor kappa-B kinase subunit beta

(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one

技术标识符

IUPAC名称

(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one

SMILES

CC#Cc1cncc(c1)c1csc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C

InChIKey

IKFZEHQGULJMKI-SFHVURJKSA-N

InChI

1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1

关联靶标

Beta-secretase 1

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

技术标识符

IUPAC名称

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

SMILES

C=CCN1C(=S)NC(=O)/C(=C\c2ccc(o2)c2cccc(c2Cl)Cl)/C1=O

InChIKey

NASLGRREAVKNNT-FMIVXFBMSA-N

InChI

1S/C18H12Cl2N2O3S/c1-2-8-22-17(24)12(16(23)21-18(22)26)9-10-6-7-14(25-10)11-4-3-5-13(19)15(11)20/h2-7,9H,1,8H2,(H,21,23,26)/b12-9+

关联靶标

NAD-dependent protein deacylase sirtuin-5, mitochondrial

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

技术标识符

IUPAC名称

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

SMILES

O[C@@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1

InChIKey

UTOIEVWJKDLJGE-AQRBRUGDSA-N

InChI

1S/C23H27FN2O3/c1-13(2)21-19(10-9-18-11-17(27)12-20(28)29-18)22(26-23(25-21)14(3)4)15-5-7-16(24)8-6-15/h5-10,13-14,17-18,27H,11-12H2,1-4H3/b10-9+/t17-,18-/m1/s1

关联靶标

3-hydroxy-3-methylglutaryl-coenzyme A reductase