黄嘌呤

MRS1754

技术标识符

IUPAC名称

N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

SMILES

CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N

InChIKey

AJBBEYXFRYFVNM-UHFFFAOYSA-N

InChI

1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)

关联靶标

Cytochrome P450 3A4, Adenosine receptor A2a, Adenosine receptor A2b, Adenosine receptor A1, Adenosine receptor A3

L-97-1

技术标识符

IUPAC名称

3-[2-(4-aminophenyl)ethyl]-7-[2-(ethyl-(2-hydroxyethyl)amino)ethyl]-8-(phenylmethyl)-1-propylpurine-2,6-dione

SMILES

OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCC)c(=O)n2CCc1ccc(cc1)N)CC

InChIKey

QVEHDKFBFDUCEZ-UHFFFAOYSA-N

InChI

1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-14-22-10-12-24(30)13-11-22)31-25(21-23-8-6-5-7-9-23)33(26)18-17-32(4-2)19-20-36/h5-13,36H,3-4,14-21,30H2,1-2H3

关联靶标

Adenosine receptor A1

I-ABOPX

技术标识符

IUPAC名称

2-[4-[3-[(4-amino-3-iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

SMILES

CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O

InChIKey

DKJMGIXWGPEEFF-UHFFFAOYSA-N

InChI

1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)

关联靶标

Adenosine receptor A2b, Adenosine receptor A3

GSK256073

技术标识符

IUPAC名称

8-chloro-3-pentyl-7H-purine-2,6-dione

SMILES

CCCCCn1c(=O)[nH]c(=O)c2c1nc([nH]2)Cl

InChIKey

CGAMDQCXAAOFSR-UHFFFAOYSA-N

InChI

1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)

关联靶标

Hydroxycarboxylic acid receptor 2

DU172

技术标识符

IUPAC名称

4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride

SMILES

CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1

InChIKey

KAJVJPLKXGLLDA-UHFFFAOYSA-N

InChI

1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)

关联靶标

Adenosine receptor A1

CPFPX

技术标识符

IUPAC名称

8-cyclopentyl-3-(3-fluoranylpropyl)-1-propyl-7H-purine-2,6-dione

SMILES

[18F]CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1

InChIKey

GGGMDKJPUXTDAW-SJPDSGJFSA-N

InChI

1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)/i17-1

关联靶标

Adenosine receptor A2a, Adenosine receptor A1

ATL802

技术标识符

IUPAC名称

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-2-yl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

SMILES

CCCn1c2nc([nH]c2c(=O)n(c1=O)C1CC1)c1ccc(nc1)N(C(=O)c1ccc(nc1)C(F)(F)F)C

InChIKey

IKIXRBGOWUFFBN-UHFFFAOYSA-N

InChI

1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)

关联靶标

Adenosine receptor A2a, Adenosine receptor A2b, Adenosine receptor A1, Adenosine receptor A3

AS16

技术标识符

IUPAC名称

N-[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]-2-[4-(phenylmethoxy)phenyl]acetamide

SMILES

CCCn1c2=N/C(=c\3/cc([nH]n3C)NC(=O)Cc3ccc(cc3)OCc3ccccc3)/N=c2c(=O)n(c1=O)CCC

InChIKey

ZRBMCMRRVYCKPT-VYIQYICTSA-N

InChI

1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18,34H,4-5,15-17,19H2,1-3H3,(H,31,38)/b27-23-

关联靶标

Adenosine receptor A2b

AM237

技术标识符

IUPAC名称

7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

SMILES

OCCCn1c(=O)c2n(Cc3ccc(cc3)Cl)c(nc2n(c1=O)C)Oc1ccc(c(c1)OC(F)(F)F)Cl

InChIKey

UNQYAAAWKOOBFQ-UHFFFAOYSA-N

InChI

1S/C23H19Cl2F3N4O5/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-15-7-8-16(25)17(11-15)37-23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3

关联靶标

Short transient receptor potential channel 5

AS74

技术标识符

IUPAC名称

N-(1,3-benzodioxol-5-yl)-2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-2H-1,2-oxazol-3-yl]oxy]acetamide

SMILES

CCCn1c2=N/C(=c/3\o[nH]c(c3)OCC(=O)Nc3ccc4c(c3)OCO4)/N=c2c(=O)n(c1=O)CCC

InChIKey

JQHDVLXCXBJLFV-SILNSSARSA-N

InChI

1S/C23H24N6O7/c1-3-7-28-21-19(22(31)29(8-4-2)23(28)32)25-20(26-21)16-10-18(27-36-16)33-11-17(30)24-13-5-6-14-15(9-13)35-12-34-14/h5-6,9-10,27H,3-4,7-8,11-12H2,1-2H3,(H,24,30)/b20-16-

关联靶标

Adenosine receptor A2b

PSB-KD107

技术标识符

IUPAC名称

9-[2-(1H-indol-3-yl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

SMILES

Cn1c(=O)n(C)c(=O)c2c1nc1n2CCCN1CCc1c[nH]c2c1cccc2

InChIKey

PUJKERUFRDZALE-UHFFFAOYSA-N

InChI

1S/C20H22N6O2/c1-23-17-16(18(27)24(2)20(23)28)26-10-5-9-25(19(26)22-17)11-8-13-12-21-15-7-4-3-6-14(13)15/h3-4,6-7,12,21H,5,8-11H2,1-2H3

关联靶标

N-arachidonyl glycine receptor

PSB-0788

技术标识符

IUPAC名称

8-(4-{4-[(4-chlorophenyl)methyl]piperazine-1-sulfonyl}phenyl)-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)Cl

InChIKey

JQZJACVYMPKVDS-UHFFFAOYSA-N

InChI

1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)

关联靶标

Adenosine receptor A2b