| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3683788
Max Phase: Preclinical
Molecular Formula: C20H18ClN7O2
Molecular Weight: 423.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCn1cc(Cl)cn1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
Standard InChI: InChI=1S/C20H18ClN7O2/c21-16-11-25-27(13-16)7-4-19(29)24-9-14-3-6-23-18(8-14)28-20(30)17(12-26-28)15-2-1-5-22-10-15/h1-3,5-6,8,10-13,26H,4,7,9H2,(H,24,29)
Standard InChI Key: DMTRRNGKQDUYPV-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: 423.86 | Molecular Weight (Monoisotopic): 423.1211 | AlogP: 2.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.49 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.93 | CX Basic pKa: 4.45 | CX LogP: 0.65 | CX LogD: -0.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.91 |
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):