| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA400663
Max Phase: Preclinical
Molecular Formula: C15H12Cl2N6O
Molecular Weight: 363.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCO)c2n1
Standard InChI: InChI=1S/C15H12Cl2N6O/c16-10-2-1-9(5-11(10)17)7-19-14-13-15(22-12(6-18)21-14)23(3-4-24)8-20-13/h1-2,5,8,24H,3-4,7H2,(H,19,21,22)
Standard InChI Key: OIVPGGBPPXWQMY-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Cathepsin B 3822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cathepsin B-like cysteine protease 88 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma brucei 78846 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: 363.21 | Molecular Weight (Monoisotopic): 362.0450 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.34 |
References
| 1. Mallari JP, Shelat AA, Obrien T, Caffrey CR, Kosinski A, Connelly M, Harbut M, Greenbaum D, McKerrow JH, Guy RK.. (2008) Development of potent purine-derived nitrile inhibitors of the trypanosomal protease TbcatB., 51 (3): [PMID:18173229] [10.1021/jm070760l] |
Source
Source(1):