| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170619
Max Phase: Preclinical
Molecular Formula: C25H20ClN3O3
Molecular Weight: 445.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3ccc(NC(=O)c4[nH]c5ccccc5c4Cl)cc3)=NO2)cc1
Standard InChI: InChI=1S/C25H20ClN3O3/c1-31-18-12-8-16(9-13-18)22-14-21(29-32-22)15-6-10-17(11-7-15)27-25(30)24-23(26)19-4-2-3-5-20(19)28-24/h2-13,22,28H,14H2,1H3,(H,27,30)
Standard InChI Key: KHDXAHCWSNRZSF-UHFFFAOYSA-N
Associated Targets(non-human)
Candida 1648 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: 445.91 | Molecular Weight (Monoisotopic): 445.1193 | AlogP: 5.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 2.55 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.06 |
References
| 1. Keri RS, Chand K, Budagumpi S, Balappa Somappa S, Patil SA, Nagaraja BM.. (2017) An overview of benzo[b]thiophene-based medicinal chemistry., 138 [PMID:28759875] [10.1016/j.ejmech.2017.07.038] |
Source
Source(1):