| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323547
Max Phase: Preclinical
Molecular Formula: C8H9ClO
Molecular Weight: 156.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(O)ccc1Cl
Standard InChI: InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3
Standard InChI Key: DVKVZPIRWWREJC-UHFFFAOYSA-N
Associated Targets(non-human)
Lysozyme 95 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 156.61 | Molecular Weight (Monoisotopic): 156.0342 | AlogP: 2.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.66 | Np Likeness Score: -0.34 |
References
| 1. Merski M, Shoichet BK.. (2013) The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition., 56 (7): [PMID:23473072] [10.1021/jm301823g] |
Source
Source(1):