The store will not work correctly when cookies are disabled.
SID26669792
ID: ALA1314080
Chembl Id: CHEMBL1314080
Cas Number: 762247-20-1
PubChem CID: 3411203
Max Phase: Preclinical
Molecular Formula: C15H11N3O4
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(COc1cccnc1[N+](=O)[O-])c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C15H11N3O4/c19-13(11-8-17-12-5-2-1-4-10(11)12)9-22-14-6-3-7-16-15(14)18(20)21/h1-8,17H,9H2
Standard InChI Key: RTVSSBRBWWYERH-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 |
|---|
Calculated Properties
| Molecular Weight: 297.27 | Molecular Weight (Monoisotopic): 297.0750 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.95 | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
