| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752663
Max Phase: Preclinical
Molecular Formula: C21H17FN2O3
Molecular Weight: 364.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(C(=O)NO)c(-c2ccccc2)c1)c1ccccc1F
Standard InChI: InChI=1S/C21H17FN2O3/c22-19-9-5-4-8-17(19)20(25)23-13-14-10-11-16(21(26)24-27)18(12-14)15-6-2-1-3-7-15/h1-12,27H,13H2,(H,23,25)(H,24,26)
Standard InChI Key: MJHOILSAAGMDMQ-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: 364.38 | Molecular Weight (Monoisotopic): 364.1223 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.17 |
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):