ID: ALA179711
Chembl Id: CHEMBL179711
PubChem CID: 11328655
Max Phase: Preclinical
Molecular Formula: C23H23Cl2N3O3
Molecular Weight: 460.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)C1
Standard InChI: InChI=1S/C23H23Cl2N3O3/c1-2-31-23(30)16-4-3-11-27(13-16)21(29)12-19-22(15-5-7-17(24)8-6-15)26-20-10-9-18(25)14-28(19)20/h5-10,14,16H,2-4,11-13H2,1H3
Standard InChI Key: RRWKQWNTMGJLLA-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 460.36 | Molecular Weight (Monoisotopic): 459.1116 | AlogP: 4.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.05 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.75 |
| 1. Trapani G, Laquintana V, Denora N, Trapani A, Lopedota A, Latrofa A, Franco M, Serra M, Pisu MG, Floris I, Sanna E, Biggio G, Liso G.. (2005) Structure-activity relationships and effects on neuroactive steroid synthesis in a series of 2-phenylimidazo[1,2-a]pyridineacetamide peripheral benzodiazepine receptors ligands., 48 (1): [PMID:15634024] [10.1021/jm049610q] |
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