| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448752
Max Phase: Preclinical
Molecular Formula: C23H20N6O2
Molecular Weight: 412.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cncc(-c3ccccc3)n2)c1
Standard InChI: InChI=1S/C23H20N6O2/c1-16(28-31-2)18-8-9-22(29-11-10-24-15-29)19(12-18)27-23(30)21-14-25-13-20(26-21)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,27,30)/b28-16+
Standard InChI Key: CQVOELRYLBGVRX-LQKURTRISA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 412.45 | Molecular Weight (Monoisotopic): 412.1648 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 6.02 | CX LogP: 2.76 | CX LogD: 2.74 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.81 |
References
| 1. Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. Selection and optimization of hits from a high-throughput phenotypic screen against Trypanosoma cruzi. Exported from HEOS 25-Oct-2013. See also related datasets CHEMBL3137440 and CHEMBL3137386., [10.6019/CHEMBL2448688] |
Source
Source(1):