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ID: ALA3099517
Max Phase: Preclinical
Molecular Formula: C25H20N4O2
Molecular Weight: 408.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(-c3c(-c4ccccc4)nn(-c4ccccc4)c3C)o2)cc1
Standard InChI: InChI=1S/C25H20N4O2/c1-17-22(25-27-26-24(31-25)19-13-15-21(30-2)16-14-19)23(18-9-5-3-6-10-18)28-29(17)20-11-7-4-8-12-20/h3-16H,1-2H3
Standard InChI Key: UGQHHEYONMSNCG-UHFFFAOYSA-N
Associated Targets(non-human)
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: 408.46 | Molecular Weight (Monoisotopic): 408.1586 | AlogP: 5.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.15 |
References
| 1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C.. (2014) Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation., 24 (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029] |
