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ID: ALA1794838
Max Phase: Preclinical
Molecular Formula: C22H24N2O4
Molecular Weight: 264.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NC(C)(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C18H20N2.C4H4O4/c1-14-19-18(2,16-10-5-4-6-11-16)17-12-8-7-9-15(17)13-20(14)3;5-3(6)1-2-4(7)8/h4-12H,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: MHHCKRBOEOAIRU-WLHGVMLRSA-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: 264.37 | Molecular Weight (Monoisotopic): 264.1626 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 3.20 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: 0.03 |
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):