ID: ALA322820
Chembl Id: CHEMBL322820
PubChem CID: 14978269
Max Phase: Preclinical
Molecular Formula: C23H21ClN2O
Molecular Weight: 376.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1Cc2ccccc2C(c2ccccc2)N=C1COc1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H21ClN2O/c1-26-15-18-9-5-6-10-21(18)23(17-7-3-2-4-8-17)25-22(26)16-27-20-13-11-19(24)12-14-20/h2-14,23H,15-16H2,1H3
Standard InChI Key: UVRPFYBIOIZCSN-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.89 | Molecular Weight (Monoisotopic): 376.1342 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.77 | CX LogP: 5.18 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.60 |
| 1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD.. (1993) 4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents., 36 (22): [PMID:8230126] [10.1021/jm00074a017] |
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