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ID: ALA292635
Max Phase: Preclinical
Molecular Formula: C9H8N2O5S
Molecular Weight: 256.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C9H8N2O5S/c1-15-8-9(11(12)16-10-8)17(13,14)7-5-3-2-4-6-7/h2-6H,1H3
Standard InChI Key: XVNIYPMJNCBPTH-UHFFFAOYSA-N
Associated Targets(Human)
143B 353 Activities
Hs-578T 29457 Activities
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Associated Targets(non-human)
KBALB cell line 25 Activities
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EMT6 738 Activities
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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: 256.24 | Molecular Weight (Monoisotopic): 256.0154 | AlogP: 0.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.34 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
References
| 1. Moharram S, Zhou A, Wiebe LI, Knaus EE.. (2004) Design and synthesis of 3'- and 5'-O-(3-benzenesulfonylfuroxan-4-yl)-2'-deoxyuridines: biological evaluation as hybrid nitric oxide donor-nucleoside anticancer agents., 47 (7): [PMID:15027876] [10.1021/jm030544m] |
Source
Source(1):