ID: ALA3640756
Chembl Id: CHEMBL3640756
PubChem CID: 59280198
Max Phase: Preclinical
Molecular Formula: C18H15N5O
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1
Standard InChI: InChI=1S/C18H15N5O/c24-18-16(15-4-3-7-19-11-15)12-21-23(18)17-6-5-14(10-20-17)13-22-8-1-2-9-22/h1-12,21H,13H2
Standard InChI Key: PBRKOSUPEWJEDP-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: 317.35 | Molecular Weight (Monoisotopic): 317.1277 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.50 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.94 | CX Basic pKa: 4.63 | CX LogP: 1.75 | CX LogD: 0.89 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.33 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
