ID: ALA1087333
Chembl Id: CHEMBL1087333
PubChem CID: 46889286
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O4
Molecular Weight: 338.79
Molecule Type: Small molecule
Associated Items:
Synonyms: ONO-1603 | CHEMBL1087333|BDBM50316819|(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
Canonical SMILES: O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H19ClN2O4/c17-12-5-3-11(4-6-12)10-18-14(20)7-8-15(21)19-9-1-2-13(19)16(22)23/h3-6,13H,1-2,7-10H2,(H,18,20)(H,22,23)/t13-/m0/s1
Standard InChI Key: CYDZCFWTMBKLOW-ZDUSSCGKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 338.79 | Molecular Weight (Monoisotopic): 338.1033 | AlogP: 1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.75 | CX Basic pKa: ┄ | CX LogP: 1.08 | CX LogD: -2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.23 |
| 1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N.. (2010) Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors., 53 (9): [PMID:20058865] [10.1021/jm901104g] |
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