| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741326
Max Phase: Preclinical
Molecular Formula: C21H26N2O4
Molecular Weight: 370.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NCCCCC(C(=O)NO)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H26N2O4/c1-27-18-12-10-16(11-13-18)15-20(24)22-14-6-5-9-19(21(25)23-26)17-7-3-2-4-8-17/h2-4,7-8,10-13,19,26H,5-6,9,14-15H2,1H3,(H,22,24)(H,23,25)
Standard InChI Key: MOAPPJRDAXBNLD-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: 370.45 | Molecular Weight (Monoisotopic): 370.1893 | AlogP: 2.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.83 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -0.47 |
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):