| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3683787
Max Phase: Preclinical
Molecular Formula: C21H17N5O2
Molecular Weight: 371.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)c1ccccc1
Standard InChI: InChI=1S/C21H17N5O2/c27-20(16-5-2-1-3-6-16)24-12-15-8-10-23-19(11-15)26-21(28)18(14-25-26)17-7-4-9-22-13-17/h1-11,13-14,25H,12H2,(H,24,27)
Standard InChI Key: LXJDQCAKLRQFTC-UHFFFAOYSA-N
Associated Targets(Human)
Von Hippel-Lindau disease tumor suppressor 136 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.40 | Molecular Weight (Monoisotopic): 371.1382 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.93 | CX Basic pKa: 4.45 | CX LogP: 1.56 | CX LogD: 0.66 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.32 |
References
| 1. (2015) 4-(pyridin-3-yl)-2(pyridin-2yl)-1,2-dihydro-3H-pyrazol-3-one derivatives as specific HIF-pyrolyl-4-hydroxylase inhibitors for treating cardiovascular and haematological diseases, |
Source
Source(1):