ID: ALA3742241
Chembl Id: CHEMBL3742241
PubChem CID: 127038370
Max Phase: Preclinical
Molecular Formula: C23H19NO2
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(-c2ccc3cc[nH]c3c2)cc1)OCc1ccccc1
Standard InChI: InChI=1S/C23H19NO2/c25-23(26-16-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)21-11-10-20-12-13-24-22(20)15-21/h1-13,15,24H,14,16H2
Standard InChI Key: MBXVLDQTFFMIKE-UHFFFAOYSA-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: 341.41 | Molecular Weight (Monoisotopic): 341.1416 | AlogP: 5.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.36 |
| 1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB. (2015) Identification of a novel class of autotaxin inhibitors through cross-screening, 6 (6): [10.1039/C5MD00081E] |
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