ID: ALA3651455
Chembl Id: CHEMBL3651455
PubChem CID: 68805158
Max Phase: Preclinical
Molecular Formula: C18H17N7O
Molecular Weight: 347.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cncc(-c2c[nH]n(-c3cc(N4CCCCC4)ncn3)c2=O)c1
Standard InChI: InChI=1S/C18H17N7O/c19-8-13-6-14(10-20-9-13)15-11-23-25(18(15)26)17-7-16(21-12-22-17)24-4-2-1-3-5-24/h6-7,9-12,23H,1-5H2
Standard InChI Key: NQVNDFRNCUPOKR-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: 347.38 | Molecular Weight (Monoisotopic): 347.1495 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.49 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.91 | CX Basic pKa: 4.78 | CX LogP: 1.37 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.43 |
| 1. (2013) Substituted dihydropyrazolones and use thereof as HIF-prolyl-4-hydroxylase inhibitors, |
Source(1):
