Compound 629
Identifiers
- Canonical SMILES:
OCCNC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
- IUPAC name:
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-(2-hydroxyethyl)acetamide
- InChi:
InChI=1S/C25H20Cl2IN3O4/c26-16-5-1-14(2-6-16)21(23(33)29-11-12-32)31-22(15-3-7-17(27)8-4-15)24(34)30-20-10-9-18(28)13-19(20)25(31)35/h1-10,13,21-22,32H,11-12H2,(H,29,33)(H,30,34)/t21-,22-/m0/s1
- InChiKey:
RWPFTTITCVNHHF-VXKWHMMOSA-N
External links
44176186 |
CHEMBL382422 |
23271192 |
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 |
---|---|---|---|
MDM2-Like / P53 | 5.67 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 622.99 g/mol | |||
HBA | 7 | |||
HBD | 3 | |||
HBA + HBD | 10 | |||
AlogP | 5.07 | |||
TPSA | 98.74 | |||
RB | 6 |
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 |
---|---|---|---|
0.5454 | Fominoben | DB08968 | |
0.5122 | Bentiromide | DB00522 | |
0.4820 | Oxazolam | DB15491 | |
0.4750 | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid | DB08717 | |
0.4743 | Ioxaglic acid | DB09313 | |
0.4691 | [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER | DB07956 | |
0.4625 | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE | DB07332 | |
0.4601 | 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID | DB07085 | |
0.4598 | N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide | DB08582 | |
0.4557 | OPC-28326 | DB05461 | |
0.4537 | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate | DB08498 | |
0.4526 | RG-4733 | DB11870 | |
0.4514 | Delparantag | DB12955 | |
0.4485 | LY-517717 | DB05713 | |
0.4460 | Diampromide | DB01502 |