| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4740957
Max Phase: Preclinical
Molecular Formula: C19H22N2O4
Molecular Weight: 342.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCC(C(=O)NO)c1ccccc1)c1ccccc1O
Standard InChI: InChI=1S/C19H22N2O4/c22-17-12-5-4-11-16(17)18(23)20-13-7-6-10-15(19(24)21-25)14-8-2-1-3-9-14/h1-5,8-9,11-12,15,22,25H,6-7,10,13H2,(H,20,23)(H,21,24)
Standard InChI Key: OCTNZCBFGCCRKX-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: 342.39 | Molecular Weight (Monoisotopic): 342.1580 | AlogP: 2.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.10 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.35 |
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):