ID: ALA3741972
Chembl Id: CHEMBL3741972
PubChem CID: 127038743
Max Phase: Preclinical
Molecular Formula: C23H25N3O4
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(C4CCCCC4)C3=O)nc2)cc1
Standard InChI: InChI=1S/C23H25N3O4/c27-21-15-25(23(30)26(21)20-4-2-1-3-5-20)14-19-11-10-18(13-24-19)17-8-6-16(7-9-17)12-22(28)29/h6-11,13,20H,1-5,12,14-15H2,(H,28,29)
Standard InChI Key: HGQGVMLEYQBEKP-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: 407.47 | Molecular Weight (Monoisotopic): 407.1845 | AlogP: 3.47 | #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: 2.18 | CX LogD: -0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -0.73 |
| 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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