ID: ALA3640759
Chembl Id: CHEMBL3640759
PubChem CID: 59280192
Max Phase: Preclinical
Molecular Formula: C18H20N4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)COc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
Standard InChI: InChI=1S/C18H20N4O2/c1-18(2,3)12-24-14-6-7-16(20-10-14)22-17(23)15(11-21-22)13-5-4-8-19-9-13/h4-11,21H,12H2,1-3H3
Standard InChI Key: HECKVVCSGQAXOJ-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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.80 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.95 | CX Basic pKa: 4.05 | CX LogP: 2.28 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.19 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
