ID: ALA421281
Max Phase: Preclinical
Molecular Formula: C14H20N2O6S
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Ethyl [(Diethylamino)Carbonyl]Oxy(Phenylsulfonyl)Carbamate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)N(OC(=O)N(CC)CC)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C14H20N2O6S/c1-4-15(5-2)13(17)22-16(14(18)21-6-3)23(19,20)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
Standard InChI Key: LEQFLKRJHTWBOZ-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: 344.39 | Molecular Weight (Monoisotopic): 344.1042 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.22 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.13 |
| 1. Conway TT, DeMaster EG, Goon DJ, Shirota FN, Nagasawa HT.. (1999) Diethylcarbamoylating/nitroxylating agents as dual action inhibitors of aldehyde dehydrogenase: a disulfiram-cyanamide merger., 42 (20): [PMID:10514271] [10.1021/jm990235p] |
Source(1):
