ID: ALA458976
Chembl Id: CHEMBL458976
Cas Number: 188587-28-2
PubChem CID: 20640031
Max Phase: Preclinical
Molecular Formula: C21H25N3O4
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O)N1CCCC1
Standard InChI: InChI=1S/C21H25N3O4/c25-18(23-13-5-9-17(23)21(28)22-11-3-4-12-22)10-6-14-24-19(26)15-7-1-2-8-16(15)20(24)27/h1-2,7-8,17H,3-6,9-14H2/t17-/m0/s1
Standard InChI Key: BEAYGOWKDUZQKY-KRWDZBQOSA-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: 383.45 | Molecular Weight (Monoisotopic): 383.1845 | AlogP: 1.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.17 |
| 1. Kánai K, Arányi P, Böcskei Z, Ferenczy G, Harmat V, Simon K, Bátori S, Náray-Szabo G, Hermecz I.. (2008) Prolyl oligopeptidase inhibition by N-acyl-pro-pyrrolidine-type molecules., 51 (23): [PMID:19006380] [10.1021/jm800944x] |
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