ID: ALA278224
Chembl Id: CHEMBL278224
PubChem CID: 13615445
Max Phase: Preclinical
Molecular Formula: C7H7ClO2
Molecular Weight: 158.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(=O)oc1Cl
Standard InChI: InChI=1S/C7H7ClO2/c1-2-5-3-4-6(9)10-7(5)8/h3-4H,2H2,1H3
Standard InChI Key: DVLYFJHBMBWKDA-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: 158.58 | Molecular Weight (Monoisotopic): 158.0135 | AlogP: 1.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.62 | Np Likeness Score: -0.17 |
| 1. Boulanger WA, Katzenellenbogen JA.. (1986) Structure-activity study of 6-substituted 2-pyranones as inactivators of alpha-chymotrypsin., 29 (7): [PMID:3806568] [10.1021/jm00157a007] |
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