ID: ALA1092816
Chembl Id: CHEMBL1092816
Cas Number: 321687-73-4
PubChem CID: 710899
Max Phase: Preclinical
Molecular Formula: C16H15NO4
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
Standard InChI: InChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
Standard InChI Key: XPJOSLKXXOAVEN-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: 1.81 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.14 |
| 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] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
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