| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431529
Max Phase: Preclinical
Molecular Formula: C18H27N3O2
Molecular Weight: 317.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(C(=O)N[C@H](C(=O)Nc2ccncc2)C(C)C)CC1
Standard InChI: InChI=1S/C18H27N3O2/c1-12(2)16(18(23)20-15-8-10-19-11-9-15)21-17(22)14-6-4-13(3)5-7-14/h8-14,16H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t13?,14?,16-/m0/s1
Standard InChI Key: XFOOPEAQNDHLSW-XUJLQICISA-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: 317.43 | Molecular Weight (Monoisotopic): 317.2103 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 5.63 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.22 |
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):