ID: ALA318140
Max Phase: Preclinical
Molecular Formula: C4H9NO5S
Molecular Weight: 183.19
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Methyl Methoxy(Methylsulfonyl)Carbamate
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)N(OC)S(C)(=O)=O
Standard InChI: InChI=1S/C4H9NO5S/c1-9-4(6)5(10-2)11(3,7)8/h1-3H3
Standard InChI Key: ZBWGCLSVORXWIV-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: 183.19 | Molecular Weight (Monoisotopic): 183.0201 | AlogP: -0.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.54 | Np Likeness Score: -0.88 |
| 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):
