ID: ALA3260675
Chembl Id: CHEMBL3260675
PubChem CID: 90675748
Max Phase: Preclinical
Molecular Formula: C15H14N2O3
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C/CNC(=O)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C15H14N2O3/c1-20-14(18)7-4-10-16-15(19)13-9-8-11-5-2-3-6-12(11)17-13/h2-9H,10H2,1H3,(H,16,19)/b7-4+
Standard InChI Key: KEWKDCWAKOSBDI-QPJJXVBHSA-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: 270.29 | Molecular Weight (Monoisotopic): 270.1004 | AlogP: 1.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.53 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.40 |
| 1. Kathman SG, Xu Z, Statsyuk AV.. (2014) A fragment-based method to discover irreversible covalent inhibitors of cysteine proteases., 57 (11): [PMID:24870364] [10.1021/jm500345q] |
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