ID: ALA387720
Chembl Id: CHEMBL387720
Cas Number: 95418-97-6
PubChem CID: 44424111
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O
Molecular Weight: 312.80
Molecule Type: Small molecule
Associated Items:
Synonyms: 3,3-Dimethyldiazepam | 3,3-dimethyldiazepam|95418-97-6|CHEMBL387720|DTXSID50659007|7-Chloro-1,3,3-trimethyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Canonical SMILES: CN1C(=O)C(C)(C)N=C(c2ccccc2)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C18H17ClN2O/c1-18(2)17(22)21(3)15-10-9-13(19)11-14(15)16(20-18)12-7-5-4-6-8-12/h4-11H,1-3H3
Standard InChI Key: JIIJXQWSNUDWPB-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: 312.80 | Molecular Weight (Monoisotopic): 312.1029 | AlogP: 3.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.42 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.41 |
| 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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