| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4751174
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
Standard InChI: InChI=1S/C20H20N2O4/c23-18(21-26)15(14-8-2-1-3-9-14)10-6-7-13-22-19(24)16-11-4-5-12-17(16)20(22)25/h1-5,8-9,11-12,15,26H,6-7,10,13H2,(H,21,23)
Standard InChI Key: LLDNEJXFPFQOOV-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 7 1047 Activities
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.83 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.48 |
References
| 1. Mak JYW,Wu KC,Gupta PK,Barbero S,McLaughlin MG,Lucke AJ,Tng J,Lim J,Loh Z,Sweet MJ,Reid RC,Liu L,Fairlie DP. (2021) HDAC7 Inhibition by Phenacetyl and Phenylbenzoyl Hydroxamates., 64 (4.0): [PMID:33570940] [10.1021/acs.jmedchem.0c01967] |
Source
Source(1):