ID: ALA3739588
Chembl Id: CHEMBL3739588
PubChem CID: 127041388
Max Phase: Preclinical
Molecular Formula: C27H27NO5
Molecular Weight: 445.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCOCC3)cc2)cc1
Standard InChI: InChI=1S/C27H27NO5/c29-26(30)18-20-6-8-22(9-7-20)23-10-12-24(13-11-23)28(25-14-16-32-17-15-25)27(31)33-19-21-4-2-1-3-5-21/h1-13,25H,14-19H2,(H,29,30)
Standard InChI Key: RMRBPGKBZIHXFF-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: 445.52 | Molecular Weight (Monoisotopic): 445.1889 | AlogP: 5.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.50 | CX Basic pKa: ┄ | CX LogP: 4.66 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.56 |
| 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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