| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431638
Max Phase: Preclinical
Molecular Formula: C23H25N3O2S
Molecular Weight: 407.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1csc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
Standard InChI: InChI=1S/C23H25N3O2S/c27-22(16-6-2-1-3-7-16)26-20(23(28)25-18-10-12-24-13-11-18)14-17-15-29-21-9-5-4-8-19(17)21/h4-5,8-13,15-16,20H,1-3,6-7,14H2,(H,26,27)(H,24,25,28)/t20-/m0/s1
Standard InChI Key: KNILPWHAWIJUNA-FQEVSTJZSA-N
Associated Targets(non-human)
Sterol 14-alpha demethylase 857 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: 407.54 | Molecular Weight (Monoisotopic): 407.1667 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 5.63 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.46 |
References
| 1. Choi JY, Calvet CM, Gunatilleke SS, Ruiz C, Cameron MD, McKerrow JH, Podust LM, Roush WR.. (2013) Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents., 56 (19): [PMID:24079662] [10.1021/jm401067s] |
Source
Source(1):