| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760192
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O5
Molecular Weight: 388.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(OCCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C19H17ClN2O5/c20-13-6-3-5-12(11-13)16(17(23)21-26)27-10-4-9-22-18(24)14-7-1-2-8-15(14)19(22)25/h1-3,5-8,11,16,26H,4,9-10H2,(H,21,23)
Standard InChI Key: MVQRLAQQXSXLMD-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 |
|---|
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: 388.81 | Molecular Weight (Monoisotopic): 388.0826 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.94 |
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):