ID: ALA3644946
Chembl Id: CHEMBL3644946
PubChem CID: 25265025
Max Phase: Preclinical
Molecular Formula: C32H31N3O5
Molecular Weight: 537.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
Standard InChI: InChI=1S/C32H31N3O5/c1-38-25-15-13-23(14-16-25)26(18-22-10-17-29(39-2)30(19-22)40-3)32(37)34-20-21-8-11-24(12-9-21)31(36)35-28-7-5-4-6-27(28)33/h4-19H,20,33H2,1-3H3,(H,34,37)(H,35,36)/b26-18+
Standard InChI Key: PRJYRTCDAYWAGF-NLRVBDNBSA-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: 537.62 | Molecular Weight (Monoisotopic): 537.2264 | AlogP: 5.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.27 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -0.71 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
