ID: ALA229118
Chembl Id: CHEMBL229118
PubChem CID: 44424112
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O
Molecular Weight: 298.77
Molecule Type: Small molecule
Associated Items:
Synonyms: 3,3-Dimethyldesmethyldiazepam | 3,3-dimethyldesmethyldiazepam|CHEMBL229118
Canonical SMILES: CC1(C)N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Standard InChI: InChI=1S/C17H15ClN2O/c1-17(2)16(21)19-14-9-8-12(18)10-13(14)15(20-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,21)
Standard InChI Key: PLMJHTKCAZEJMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 298.77 | Molecular Weight (Monoisotopic): 298.0873 | AlogP: 3.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.11 | CX Basic pKa: 2.36 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.30 |
| 1. Fitos I, Visy J, Zsila F, Mády G, Simonyi M.. (2007) Conformation selectivity in the binding of diazepam and analogues to alpha1-acid glycoprotein., 15 (14): [PMID:17507228] [10.1016/j.bmc.2007.04.060] |
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