ID: ALA3644950
Chembl Id: CHEMBL3644950
PubChem CID: 25265169
Max Phase: Preclinical
Molecular Formula: C31H28FN3O4
Molecular Weight: 525.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccc(F)c2)cc1OC
Standard InChI: InChI=1S/C31H28FN3O4/c1-38-28-15-12-21(17-29(28)39-2)16-25(23-6-5-7-24(32)18-23)31(37)34-19-20-10-13-22(14-11-20)30(36)35-27-9-4-3-8-26(27)33/h3-18H,19,33H2,1-2H3,(H,34,37)(H,35,36)/b25-16+
Standard InChI Key: XOWXQOKXGQJGPX-PCLIKHOPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 525.58 | Molecular Weight (Monoisotopic): 525.2064 | AlogP: 5.53 | #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: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.93 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
