ID: ALA2170370
Chembl Id: CHEMBL2170370
PubChem CID: 53465603
Max Phase: Preclinical
Molecular Formula: C21H19N3O2
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ncn2c1CN=C(c1ccc(C)cc1)c1ccccc1-2
Standard InChI: InChI=1S/C21H19N3O2/c1-3-26-21(25)20-18-12-22-19(15-10-8-14(2)9-11-15)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
Standard InChI Key: WVKNAMPPTVCDER-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: 345.40 | Molecular Weight (Monoisotopic): 345.1477 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.51 |
| 1. Anzini M, Valenti S, Braile C, Cappelli A, Vomero S, Alcaro S, Ortuso F, Marinelli L, Limongelli V, Novellino E, Betti L, Giannaccini G, Lucacchini A, Daniele S, Martini C, Ghelardini C, Di Cesare Mannelli L, Giorgi G, Mascia MP, Biggio G.. (2011) New insight into the central benzodiazepine receptor-ligand interactions: design, synthesis, biological evaluation, and molecular modeling of 3-substituted 6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepines and related compounds., 54 (16): [PMID:21751815] [10.1021/jm2001597] |
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