ID: ALA3409264
Chembl Id: CHEMBL3409264
PubChem CID: 118430537
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1nn(-c2ncccn2)c(C)c1Cc1ccccc1
Standard InChI: InChI=1S/C17H18N4O/c1-3-22-16-15(12-14-8-5-4-6-9-14)13(2)21(20-16)17-18-10-7-11-19-17/h4-11H,3,12H2,1-2H3
Standard InChI Key: OFYCSRMUCHFIRJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 294.36 | Molecular Weight (Monoisotopic): 294.1481 | AlogP: 2.96 | #Rotatable Bonds: 5 |
| 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: 0.26 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.32 |
| 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] |
| 2. Lucas-Hourani M, Munier-Lehmann H, El Mazouni F, Malmquist NA, Harpon J, Coutant EP, Guillou S, Helynck O, Noel A, Scherf A, Phillips MA, Tangy F, Vidalain PO, Janin YL.. (2015) Original 2-(3-Alkoxy-1H-pyrazol-1-yl)azines Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH)., 58 (14): [PMID:26079043] [10.1021/acs.jmedchem.5b00606] |
Source(1):
