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ID: ALA1794837
Max Phase: Preclinical
Molecular Formula: C25H28N2O6
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(c2ccccc2)N=C(CC)N(C)Cc2ccccc21.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C21H24N2O2.C4H4O4/c1-4-19-22-21(20(24)25-5-2,17-12-7-6-8-13-17)18-14-10-9-11-16(18)15-23(19)3;5-3(6)1-2-4(7)8/h6-14H,4-5,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: UFNVUCMRGPAMLW-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: 336.44 | Molecular Weight (Monoisotopic): 336.1838 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.98 | CX LogP: 3.83 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.06 |
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):