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ID: ALA1203147
Max Phase: Preclinical
Molecular Formula: C24H31ClN2
Molecular Weight: 346.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2ccccc2C(c2ccccc2)N=C1CCC1CCCCC1.Cl
Standard InChI: InChI=1S/C24H30N2.ClH/c1-26-18-21-14-8-9-15-22(21)24(20-12-6-3-7-13-20)25-23(26)17-16-19-10-4-2-5-11-19;/h3,6-9,12-15,19,24H,2,4-5,10-11,16-18H2,1H3;1H
Standard InChI Key: LAVMHVGNRPOTPG-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: 346.52 | Molecular Weight (Monoisotopic): 346.2409 | AlogP: 5.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.36 | CX LogP: 5.81 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.15 |
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):