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ID: ALA3099513
Max Phase: Preclinical
Molecular Formula: C24H17N5O3
Molecular Weight: 423.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1
Standard InChI: InChI=1S/C24H17N5O3/c1-16-21(24-26-25-23(32-24)18-8-4-2-5-9-18)22(17-12-14-20(15-13-17)29(30)31)27-28(16)19-10-6-3-7-11-19/h2-15H,1H3
Standard InChI Key: AXMNVBSMVRDHSP-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: 423.43 | Molecular Weight (Monoisotopic): 423.1331 | AlogP: 5.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.15 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -1.43 |
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] |
