ID: ALA3260676
Chembl Id: CHEMBL3260676
PubChem CID: 90675749
Max Phase: Preclinical
Molecular Formula: C15H14ClNO5
Molecular Weight: 323.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C/CNC(=O)c1cc2cc(Cl)cc(OC)c2o1
Standard InChI: InChI=1S/C15H14ClNO5/c1-20-11-8-10(16)6-9-7-12(22-14(9)11)15(19)17-5-3-4-13(18)21-2/h3-4,6-8H,5H2,1-2H3,(H,17,19)/b4-3+
Standard InChI Key: KSHLRGWTOQMMTM-ONEGZZNKSA-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: 323.73 | Molecular Weight (Monoisotopic): 323.0561 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.38 |
| 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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