ID: ALA178518
Chembl Id: CHEMBL178518
Cas Number: 832076-49-0
PubChem CID: 11314808
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N3O
Molecular Weight: 374.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
Standard InChI: InChI=1S/C19H17Cl2N3O/c20-14-10-15(21)19-22-18(13-6-2-1-3-7-13)16(24(19)12-14)11-17(25)23-8-4-5-9-23/h1-3,6-7,10,12H,4-5,8-9,11H2
Standard InChI Key: QXIHVESBDSAWSK-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: 374.27 | Molecular Weight (Monoisotopic): 373.0749 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.16 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.59 |
| 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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