Compound 756
Identifiers
- Canonical SMILES:
CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1cccc(C)c1C(=O)N1Cc2ccccc2C[C@H]1CN
- IUPAC name:
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
- InChi:
InChI=1S/C31H40ClN5O2/c1-5-7-16-35(17-8-6-2)31(39)29-28(32)22(4)37(34-29)26-15-11-12-21(3)27(26)30(38)36-20-24-14-10-9-13-23(24)18-25(36)19-33/h9-15,25H,5-8,16-20,33H2,1-4H3/t25-/m0/s1
- InChiKey:
CCUGQOJXLGDWOJ-VWLOTQADSA-N
External links
44224145 |
CHEMBL454411 |
23335573 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
BCL2-Like / BAX | 7.38 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 549.29 g/mol | |||
HBA | 7 | |||
HBD | 2 | |||
HBA + HBD | 9 | |||
AlogP | 6.03 | |||
TPSA | 84.46 | |||
RB | 10 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|---|
1 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5537 | Apixaban | DB06605 | |
0.4904 | Meclinertant | DB06455 | |
0.4889 | Alosetron | DB00969 | |
0.4708 | Rimonabant | DB06155 | |
0.4624 | Surinabant | DB13070 | |
0.4546 | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile | DB07242 | |
0.4512 | (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile | DB08166 | |
0.4502 | JHU-75528 C-11 | DB14902 | |
0.4486 | Eluxadoline | DB09272 | |
0.4440 | Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate | DB03744 | |
0.4386 | 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole | DB04030 | |
0.4375 | Granisetron | DB00889 | |
0.4362 | Nemorexant | DB15031 | |
0.4304 | (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER | DB08549 | |
0.4280 | CP-320626 | DB03383 |