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ID: ALA4740806
Max Phase: Preclinical
Molecular Formula: C16H14N4O5
Molecular Weight: 342.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)NO
Standard InChI: InChI=1S/C16H14N4O5/c21-15(19-23)10-3-11-1-4-12(5-2-11)17-16(22)18-13-6-8-14(9-7-13)20(24)25/h1-10,23H,(H,19,21)(H2,17,18,22)/b10-3+
Standard InChI Key: ANRHDKAIPUIUHG-XCVCLJGOSA-N
Associated Targets(Human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.31 | Molecular Weight (Monoisotopic): 342.0964 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.92 |
References
| 1. Tavares MT,de Almeida LC,Kronenberger T,Monteiro Ferreira G,Fujii de Divitiis T,Franco Zannini Junqueira Toledo M,Mariko Aymoto Hassimotto N,Agostinho Machado-Neto J,Veras Costa-Lotufo L,Parise-Filho R. (2021) Structure-activity relationship and mechanistic studies for a series of cinnamyl hydroxamate histone deacetylase inhibitors., 35 [PMID:33668008] [10.1016/j.bmc.2021.116085] |
