ID: ALA3740703
Chembl Id: CHEMBL3740703
PubChem CID: 127038373
Max Phase: Preclinical
Molecular Formula: C21H22N2O4
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1C(=O)CN(Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)C1=O
Standard InChI: InChI=1S/C21H22N2O4/c1-14(2)23-19(24)13-22(21(23)27)12-16-5-9-18(10-6-16)17-7-3-15(4-8-17)11-20(25)26/h3-10,14H,11-13H2,1-2H3,(H,25,26)
Standard InChI Key: BZTOMIXEKSHYGP-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: 366.42 | Molecular Weight (Monoisotopic): 366.1580 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.92 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.65 | CX Basic pKa: ┄ | CX LogP: 2.78 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -0.65 |
| 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] |
Source(1):
