ID: ALA3409269
Chembl Id: CHEMBL3409269
PubChem CID: 118430651
Max Phase: Preclinical
Molecular Formula: C19H22N4O
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1nn(-c2ncc(CC)cn2)c(C)c1Cc1ccccc1
Standard InChI: InChI=1S/C19H22N4O/c1-4-15-12-20-19(21-13-15)23-14(3)17(18(22-23)24-5-2)11-16-9-7-6-8-10-16/h6-10,12-13H,4-5,11H2,1-3H3
Standard InChI Key: CACONUCSNWGXRG-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: 322.41 | Molecular Weight (Monoisotopic): 322.1794 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.24 | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.14 |
| 1. Munier-Lehmann H, Lucas-Hourani M, Guillou S, Helynck O, Zanghi G, Noel A, Tangy F, Vidalain PO, Janin YL.. (2015) Original 2-(3-alkoxy-1H-pyrazol-1-yl)pyrimidine derivatives as inhibitors of human dihydroorotate dehydrogenase (DHODH)., 58 (2): [PMID:25558988] [10.1021/jm501446r] |
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