| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437413
Max Phase: Preclinical
Molecular Formula: C9H12N4O4
Molecular Weight: 240.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C9H12N4O4/c1-11(2)13(16)10-17-7-8-3-5-9(6-4-8)12(14)15/h3-6H,7H2,1-2H3/b13-10-
Standard InChI Key: BTNWVRAGIWVUPG-RAXLEYEMSA-N
Associated Targets(Human)
DLD-1 17511 Activities
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: 240.22 | Molecular Weight (Monoisotopic): 240.0859 | AlogP: 1.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.04 | Molecular Species: ACID | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: | CX LogP: -1.33 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.34 | Np Likeness Score: -1.01 |
References
| 1. Sharma K, Sengupta K, Chakrapani H.. (2013) Nitroreductase-activated nitric oxide (NO) prodrugs., 23 (21): [PMID:24050886] [10.1016/j.bmcl.2013.08.066] |
Source
Source(1):