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ID: ALA1203131
Max Phase: Preclinical
Molecular Formula: C25H27ClN2O
Molecular Weight: 370.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2N=C(CCc3ccccc3)N(C)Cc3ccccc32)cc1.Cl
Standard InChI: InChI=1S/C25H26N2O.ClH/c1-27-18-21-10-6-7-11-23(21)25(20-13-15-22(28-2)16-14-20)26-24(27)17-12-19-8-4-3-5-9-19;/h3-11,13-16,25H,12,17-18H2,1-2H3;1H
Standard InChI Key: JHSGGDHNPMDPOH-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type V alpha subunit 73 Activities
Cavia porcellus 23802 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 370.50 | Molecular Weight (Monoisotopic): 370.2045 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.83 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.27 | CX LogP: 5.18 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.19 |
References
| 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
Source(1):