| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4758506
Max Phase: Preclinical
Molecular Formula: C21H20N2O6
Molecular Weight: 396.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(C(CCCCN2C(=O)c3ccccc3C2=O)C(=O)NO)c1
Standard InChI: InChI=1S/C21H20N2O6/c24-18(22-29)15(13-6-5-7-14(12-13)21(27)28)8-3-4-11-23-19(25)16-9-1-2-10-17(16)20(23)26/h1-2,5-7,9-10,12,15,29H,3-4,8,11H2,(H,22,24)(H,27,28)
Standard InChI Key: ILIUYEYBQRPDKW-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: 396.40 | Molecular Weight (Monoisotopic): 396.1321 | AlogP: 2.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.01 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | 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):