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ID: ALA1794847
Max Phase: Preclinical
Molecular Formula: C28H27ClN2O4
Molecular Weight: 374.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2ccccc2C(c2ccccc2)N=C1CCc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C24H23ClN2.C4H4O4/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18;5-3(6)1-2-4(7)8/h2-12,14-15,24H,13,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: DXNMHDFEIBSPTK-WLHGVMLRSA-N
Associated Targets(non-human)
Sodium channel protein type V alpha subunit 73 Activities
Cavia porcellus 23802 Activities
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Canis familiaris 36305 Activities
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Felis catus 3858 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: 374.92 | Molecular Weight (Monoisotopic): 374.1550 | AlogP: 5.91 | #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: 9.27 | CX LogP: 5.95 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.40 |
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):