ID: ALA3741968
Chembl Id: CHEMBL3741968
PubChem CID: 127038742
Max Phase: Preclinical
Molecular Formula: C20H21N3O4
Molecular Weight: 367.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1C(=O)CN(Cc2ccc(-c3ccc(CC(=O)O)cc3)cn2)C1=O
Standard InChI: InChI=1S/C20H21N3O4/c1-13(2)23-18(24)12-22(20(23)27)11-17-8-7-16(10-21-17)15-5-3-14(4-6-15)9-19(25)26/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)
Standard InChI Key: MWSGEULLGNZZFT-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: 367.41 | Molecular Weight (Monoisotopic): 367.1532 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.81 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.42 | CX Basic pKa: 4.52 | CX LogP: 1.15 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -0.85 |
| 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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