| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202708
Max Phase: Preclinical
Molecular Formula: C16H13NO2
Molecular Weight: 251.28
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2cc(Cc2ccccc2)n1O
Standard InChI: InChI=1S/C16H13NO2/c18-16-15-9-5-4-8-13(15)11-14(17(16)19)10-12-6-2-1-3-7-12/h1-9,11,19H,10H2
Standard InChI Key: WYVCQQHTYKRUCQ-UHFFFAOYSA-N
Associated Targets(non-human)
Human alphaherpesvirus 2 4932 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 251.28 | Molecular Weight (Monoisotopic): 251.0946 | AlogP: 2.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.17 |
References
| 1. Zangi M, Donald KA, Casals AG, Franson AD, Yu AJ, Marker EM, Woodson ME, Campbell SD, Mottaleb MA, Narayana Hajay Kumar TV, Reddy MS, Raghava Reddy LV, Sadhukhan SK, Griggs DW, Morrison LA, Meyers MJ.. (2022) Synthetic derivatives of the antifungal drug ciclopirox are active against herpes simplex virus 2., 238 [PMID:35635945] [10.1016/j.ejmech.2022.114443] |
Source
Source(1):