| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403039
Max Phase: Preclinical
Molecular Formula: C17H20N6O3
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1ncc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1C(N)=O
Standard InChI: InChI=1S/C17H20N6O3/c1-4-22-15(16(18)24)13(8-19-22)20-17(25)14-6-5-12(26-14)9-23-11(3)7-10(2)21-23/h5-8H,4,9H2,1-3H3,(H2,18,24)(H,20,25)
Standard InChI Key: FDWCBTHMHSQVEH-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 820 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: 356.39 | Molecular Weight (Monoisotopic): 356.1597 | AlogP: 1.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 3.34 | CX LogP: 0.73 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -2.56 |
References
| 1. Yasuda Y, Arakawa T, Nawata Y, Shimada S, Oishi S, Fujii N, Nishimura S, Hattori A, Kakeya H.. (2015) Design, synthesis, and structure-activity relationships of 1-ethylpyrazole-3-carboxamide compounds as novel hypoxia-inducible factor (HIF)-1 inhibitors., 23 (8): [PMID:25773014] [10.1016/j.bmc.2015.02.038] |
Source
Source(1):