| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431639
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
Standard InChI: InChI=1S/C25H27N3O2/c29-24(19-8-2-1-3-9-19)28-23(25(30)27-21-13-15-26-16-14-21)17-20-11-6-10-18-7-4-5-12-22(18)20/h4-7,10-16,19,23H,1-3,8-9,17H2,(H,28,29)(H,26,27,30)/t23-/m0/s1
Standard InChI Key: QQWJNBNFBWBZBF-QHCPKHFHSA-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: 401.51 | Molecular Weight (Monoisotopic): 401.2103 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| 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: 12.41 | CX Basic pKa: 5.63 | CX LogP: 4.22 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.07 |
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):