| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437412
Max Phase: Preclinical
Molecular Formula: C11H16N4O4
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C11H16N4O4/c1-3-13(4-2)15(18)12-19-9-10-5-7-11(8-6-10)14(16)17/h5-8H,3-4,9H2,1-2H3/b15-12-
Standard InChI Key: BPPRZJJAGLTZHF-QINSGFPZSA-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: 268.27 | Molecular Weight (Monoisotopic): 268.1172 | AlogP: 2.25 | #Rotatable Bonds: 7 |
| 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: 3.80 | CX Basic pKa: | CX LogP: -0.61 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.33 | Np Likeness Score: -0.92 |
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):