| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA294687
Max Phase: Preclinical
Molecular Formula: C10H9NO6S
Molecular Weight: 271.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)ON1C(=O)c2ccccc2S1(=O)=O
Standard InChI: InChI=1S/C10H9NO6S/c1-2-16-10(13)17-11-9(12)7-5-3-4-6-8(7)18(11,14)15/h3-6H,2H2,1H3
Standard InChI Key: TXGQICNFVDYNJO-UHFFFAOYSA-N
Associated Targets(non-human)
Aldehyde dehydrogenase 1A1 96 Activities
Aldehyde dehydrogenase 18 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 271.25 | Molecular Weight (Monoisotopic): 271.0151 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.98 | 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: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.88 |
References
| 1. Nagasawa HT, DeMaster EG, Goon DJ, Kawle SP, Shirota FN.. (1995) Carbethoxylating agents as inhibitors of aldehyde dehydrogenase., 38 (11): [PMID:7783119] [10.1021/jm00011a006] |
Source
Source(1):