| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644949
Max Phase: Preclinical
Molecular Formula: C31H29N3O4
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2)cc1OC
Standard InChI: InChI=1S/C31H29N3O4/c1-37-28-17-14-22(19-29(28)38-2)18-25(23-8-4-3-5-9-23)31(36)33-20-21-12-15-24(16-13-21)30(35)34-27-11-7-6-10-26(27)32/h3-19H,20,32H2,1-2H3,(H,33,36)(H,34,35)/b25-18+
Standard InChI Key: CIHNSUCKYDIUKO-XIEYBQDHSA-N
Associated Targets(non-human)
Hdac1 Histone deacetylase 1 (93 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 507.59 | Molecular Weight (Monoisotopic): 507.2158 | AlogP: 5.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.72 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):