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ID: ALA334060
Chembl Id: CHEMBL334060
PubChem CID: 14978294
Max Phase: Preclinical
Molecular Formula: C20H24N2
Molecular Weight: 292.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=NC(CC)(c2ccccc2)c2ccccc2CN1C
Standard InChI: InChI=1S/C20H24N2/c1-4-19-21-20(5-2,17-12-7-6-8-13-17)18-14-10-9-11-16(18)15-22(19)3/h6-14H,4-5,15H2,1-3H3
Standard InChI Key: ZOZQNZQTFWPDPP-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 |
Molecular Weight: 292.43 | Molecular Weight (Monoisotopic): 292.1939 | AlogP: 4.59 | #Rotatable Bonds: 3 |
Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.12 | CX LogP: 4.43 | CX LogD: 2.78 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: 0.08 |
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] |
Source(1):