ID: ALA101776
Max Phase: Preclinical
Molecular Formula: C5H9NO7S
Molecular Weight: 227.19
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Methyl (Methoxycarbonyl)Oxy(Methylsulfonyl)Carbamate
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)ON(C(=O)OC)S(C)(=O)=O
Standard InChI: InChI=1S/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3
Standard InChI Key: FLLCNLOTSVVXNL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 227.19 | Molecular Weight (Monoisotopic): 227.0100 | AlogP: -0.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.17 | CX LogD: -0.17 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.45 | Np Likeness Score: -0.53 |
| 1. Conway TT, DeMaster EG, Lee MJ, Nagasawa HT.. (1998) Prodrugs of nitroxyl and nitrosobenzene as cascade latentiated inhibitors of aldehyde dehydrogenase., 41 (15): [PMID:9667978] [10.1021/jm980200+] |
Source(1):
