| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3683785
Max Phase: Preclinical
Molecular Formula: C22H19N5O2
Molecular Weight: 385.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
Standard InChI: InChI=1S/C22H19N5O2/c28-21(12-16-5-2-1-3-6-16)25-13-17-8-10-24-20(11-17)27-22(29)19(15-26-27)18-7-4-9-23-14-18/h1-11,14-15,26H,12-13H2,(H,25,28)
Standard InChI Key: YSIOFIYWFXTLFW-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: 385.43 | Molecular Weight (Monoisotopic): 385.1539 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| 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: 1.54 | CX LogD: 0.64 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.28 |
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):