ID: ALA112375
Chembl Id: CHEMBL112375
PubChem CID: 14978306
Max Phase: Preclinical
Molecular Formula: C22H22N2
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=NC(c2ccccc2)c2ccc3ccccc3c2CN1C
Standard InChI: InChI=1S/C22H22N2/c1-3-21-23-22(17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)20(19)15-24(21)2/h4-14,22H,3,15H2,1-2H3
Standard InChI Key: HFAFFMCKWZOLRU-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: 314.43 | Molecular Weight (Monoisotopic): 314.1783 | AlogP: 5.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.42 | CX LogP: 4.75 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -0.07 |
| 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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