| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437410
Max Phase: Preclinical
Molecular Formula: C13H18N4O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H18N4O4/c1-11-4-2-3-9-15(11)17(20)14-21-10-12-5-7-13(8-6-12)16(18)19/h5-8,11H,2-4,9-10H2,1H3/b17-14-
Standard InChI Key: SCRINHPFJUOWCN-VKAVYKQESA-N
Associated Targets(Human)
HeLa 62764 Activities
DLD-1 17511 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 294.31 | Molecular Weight (Monoisotopic): 294.1328 | AlogP: 2.78 | #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: 3.84 | CX Basic pKa: | CX LogP: -0.06 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.79 |
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):