| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1092792
Max Phase: Preclinical
Molecular Formula: C7H8N2O2S
Molecular Weight: 184.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O/N=C(\C)c1nccs1
Standard InChI: InChI=1S/C7H8N2O2S/c1-5(9-11-6(2)10)7-8-3-4-12-7/h3-4H,1-2H3/b9-5+
Standard InChI Key: ASUHRTXLUOGIRA-WEVVVXLNSA-N
Associated Targets(Human)
Putative hydrolase RBBP9 66 Activities
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: 184.22 | Molecular Weight (Monoisotopic): 184.0306 | AlogP: 1.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.48 | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.40 | Np Likeness Score: -0.90 |
References
| 1. Bachovchin DA, Wolfe MR, Masuda K, Brown SJ, Spicer TP, Fernandez-Vega V, Chase P, Hodder PS, Rosen H, Cravatt BF.. (2010) Oxime esters as selective, covalent inhibitors of the serine hydrolase retinoblastoma-binding protein 9 (RBBP9)., 20 (7): [PMID:20207142] [10.1016/j.bmcl.2010.02.011] |
Source
Source(1):