ID: ALA3651454
Chembl Id: CHEMBL3651454
PubChem CID: 68808100
Max Phase: Preclinical
Molecular Formula: C12H9N5O
Molecular Weight: 239.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-c2cccnc2)c[nH]n1-c1cnccn1
Standard InChI: InChI=1S/C12H9N5O/c18-12-10(9-2-1-3-13-6-9)7-16-17(12)11-8-14-4-5-15-11/h1-8,16H
Standard InChI Key: XAARECBLMMZASH-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: 239.24 | Molecular Weight (Monoisotopic): 239.0807 | AlogP: 1.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.46 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.86 | CX Basic pKa: 2.79 | CX LogP: -0.32 | CX LogD: -1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.27 |
| 1. (2013) Substituted dihydropyrazolones and use thereof as HIF-prolyl-4-hydroxylase inhibitors, |
Source(1):
