ID: ALA1089010
Chembl Id: CHEMBL1089010
PubChem CID: 776177
Max Phase: Preclinical
Molecular Formula: C16H15NO4
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)ON=C2C(C)=CC(=O)C=C2C)cc1
Standard InChI: InChI=1S/C16H15NO4/c1-10-8-13(18)9-11(2)15(10)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
Standard InChI Key: NRHRPNMGWUNWOO-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: 285.30 | Molecular Weight (Monoisotopic): 285.1001 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.63 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.08 |
| 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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