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ID: ALA3192454
Max Phase: Preclinical
Molecular Formula: C13H8ClN5O3
Molecular Weight: 317.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl
Standard InChI: InChI=1S/C13H8ClN5O3/c14-11-3-1-9(5-12(11)19(20)21)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6+
Standard InChI Key: FDJGDOYWMYXNRB-UBKPWBPPSA-N
Associated Targets(Human)
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: 317.69 | Molecular Weight (Monoisotopic): 317.0316 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.72 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
