| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251656
Max Phase: Preclinical
Molecular Formula: C9H11ClO
Molecular Weight: 170.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3
Standard InChI Key: APYGJPRINQKIQF-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum gloeosporioides 560 Activities
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 170.64 | Molecular Weight (Monoisotopic): 170.0498 | AlogP: 2.78 | #Rotatable Bonds: 2 |
| 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: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.72 | Np Likeness Score: -0.60 |
References
| 1. Saiz-Urra L, Bustillo Pérez AJ, Cruz-Monteagudo M, Pinedo-Rivilla C, Aleu J, Hernández-Galán R, Collado IG.. (2009) Global antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides., 57 (11): [PMID:19489624] [10.1021/jf900375x] |
Source
Source(1):