ID: ALA115880
Chembl Id: CHEMBL115880
PubChem CID: 14978292
Max Phase: Preclinical
Molecular Formula: C20H25N3
Molecular Weight: 307.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CC1=NC(C)(c2ccccc2)c2ccccc2CN1C
Standard InChI: InChI=1S/C20H25N3/c1-20(17-11-6-5-7-12-17)18-13-9-8-10-16(18)14-23(4)19(21-20)15-22(2)3/h5-13H,14-15H2,1-4H3
Standard InChI Key: SMGMGBWXVVPCRP-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: 307.44 | Molecular Weight (Monoisotopic): 307.2048 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.82 | CX LogP: 3.10 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -0.20 |
| 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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