ID: ALA1089011
Chembl Id: CHEMBL1089011
PubChem CID: 44521941
Max Phase: Preclinical
Molecular Formula: C14H12N2O2S
Molecular Weight: 272.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\OC(=O)/C=C/c1ccccc1)c1nccs1
Standard InChI: InChI=1S/C14H12N2O2S/c1-11(14-15-9-10-19-14)16-18-13(17)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+,16-11+
Standard InChI Key: MPNYRZDWPNJYCW-LLDULDGKSA-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: 272.33 | Molecular Weight (Monoisotopic): 272.0619 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.48 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.37 | Np Likeness Score: -0.50 |
| 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] |
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