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ID: ALA92203
Max Phase: Preclinical
Molecular Formula: C21H20BrClN2O2
Molecular Weight: 447.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H20BrClN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
Standard InChI Key: VRONOCXVLACJGB-VHEBQXMUSA-N
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
Human alphaherpesvirus 1 (11089 Activities)
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Newcastle disease virus (78 Activities)
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Vesicular stomatitis virus (4460 Activities)
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Marmota monax (83 Activities)
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Anas sp. (58 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: 447.76 | Molecular Weight (Monoisotopic): 446.0397 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.04 |
References
| 1. Perni RB, Conway SC, Ladner SK, Zaifert K, Otto MJ, King RW.. (2000) Phenylpropenamide derivatives as inhibitors of hepatitis B virus replication., 10 (23): [PMID:11128652] [10.1016/s0960-894x(00)00544-8] |
Source
Source(1):