ID: ALA3642644
Chembl Id: CHEMBL3642644
PubChem CID: 57925066
Max Phase: Preclinical
Molecular Formula: C15H15N9O2
Molecular Weight: 353.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)nn1
Standard InChI: InChI=1S/C15H15N9O2/c16-7-11-9-23(21-20-11)12-8-19-24(15(12)25)14-6-13(17-10-18-14)22-2-1-4-26-5-3-22/h6,8-10,19H,1-5H2
Standard InChI Key: SZLSFIQMZZXOJE-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: 353.35 | Molecular Weight (Monoisotopic): 353.1349 | AlogP: -0.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.54 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.20 | CX Basic pKa: 4.72 | CX LogP: -0.03 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.94 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
