| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1092127
Max Phase: Preclinical
Molecular Formula: C12H9IN2O2S
Molecular Weight: 372.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OC(=O)c1ccc(I)cc1)c1nccs1
Standard InChI: InChI=1S/C12H9IN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b15-8+
Standard InChI Key: IVTPEBQGBIHMKX-OVCLIPMQSA-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: 372.19 | Molecular Weight (Monoisotopic): 371.9429 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| 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: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.36 | Np Likeness Score: -1.44 |
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):