ID: ALA3644943
Chembl Id: CHEMBL3644943
PubChem CID: 25264875
Max Phase: Preclinical
Molecular Formula: C30H25F2N3O3
Molecular Weight: 513.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(F)cc2)ccc1F
Standard InChI: InChI=1S/C30H25F2N3O3/c1-38-28-17-20(8-15-25(28)32)16-24(21-11-13-23(31)14-12-21)30(37)34-18-19-6-9-22(10-7-19)29(36)35-27-5-3-2-4-26(27)33/h2-17H,18,33H2,1H3,(H,34,37)(H,35,36)/b24-16+
Standard InChI Key: KEFMLZSNFRFYAV-LFVJCYFKSA-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: 513.54 | Molecular Weight (Monoisotopic): 513.1864 | AlogP: 5.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.27 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -1.12 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
