| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289671
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N5O
Molecular Weight: 376.25
Associated Items:
Representations
Canonical SMILES: COCCCn1cnc2c(Cc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C17H15Cl2N5O/c1-25-6-2-5-24-10-21-16-14(22-15(9-20)23-17(16)24)8-11-3-4-12(18)13(19)7-11/h3-4,7,10H,2,5-6,8H2,1H3
Standard InChI Key: IPPITUOLWVJWMC-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 376.25 | Molecular Weight (Monoisotopic): 375.0654 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.32 |
References
| 1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
Source
Source(1):