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ID: ALA1601229
Max Phase: Preclinical
Molecular Formula: C13H11N5O5
Molecular Weight: 317.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H11N5O5/c1-23-11-3-2-8(6-10(11)18(21)22)12(19)16-17-13(20)9-7-14-4-5-15-9/h2-7H,1H3,(H,16,19)(H,17,20)
Standard InChI Key: UKXHVZXUEMSSKH-UHFFFAOYSA-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: 317.26 | Molecular Weight (Monoisotopic): 317.0760 | AlogP: 0.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.35 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.53 | CX Basic pKa: | CX LogP: -0.18 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
