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ID: ALA91289
Max Phase: Preclinical
Molecular Formula: C22H23BrN2O3
Molecular Weight: 443.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(Br)=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1
Standard InChI: InChI=1S/C22H23BrN2O3/c1-28-18-12-10-16(11-13-18)19(23)20(22(27)25-14-6-3-7-15-25)24-21(26)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-19+
Standard InChI Key: XEKMIOYVDKYAIH-FMQUCBEESA-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: 443.34 | Molecular Weight (Monoisotopic): 442.0892 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.82 |
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):