| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776825
Max Phase: Preclinical
Molecular Formula: C21H15N3O4
Molecular Weight: 373.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1ccc(CN2C(=O)c3ccncc3C2=O)cc1-c1ccccc1
Standard InChI: InChI=1S/C21H15N3O4/c25-19(23-28)15-7-6-13(10-17(15)14-4-2-1-3-5-14)12-24-20(26)16-8-9-22-11-18(16)21(24)27/h1-11,28H,12H2,(H,23,25)
Standard InChI Key: IQPWCCOIBLQJFA-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: 373.37 | Molecular Weight (Monoisotopic): 373.1063 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: 1.88 | CX LogP: 1.92 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.93 |
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):