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ID: ALA4567773
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(OCCc2ccccc2)cc1)NO
Standard InChI: InChI=1S/C17H17NO3/c19-17(18-20)11-8-15-6-9-16(10-7-15)21-13-12-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,18,19)/b11-8+
Standard InChI Key: GVLXWKGGJLCWDL-DHZHZOJOSA-N
Associated Targets(Human)
Histone deacetylase 1/2/3 160 Activities
Huh-7 12904 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 8 4516 Activities
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Associated Targets(non-human)
Hepatitis C virus 23859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 283.33 | Molecular Weight (Monoisotopic): 283.1208 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.17 |
References
| 1. Kozlov MV, Konduktorov KA, Malikova AZ, Kamarova KA, Shcherbakova AS, Solyev PN, Kochetkov SN.. (2019) Structural isomers of cinnamic hydroxamic acids block HCV replication via different mechanisms., 183 [PMID:31557613] [10.1016/j.ejmech.2019.111723] |
Source
Source(1):