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ID: ALA254828
Max Phase: Preclinical
Molecular Formula: C22H19BrN6
Molecular Weight: 447.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
Standard InChI: InChI=1S/C22H19BrN6/c23-18-10-8-17(9-11-18)14-25-21-20-22(28-19(13-24)27-21)29(15-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15H,4,7,12,14H2,(H,25,27,28)
Standard InChI Key: VZFKQGQRHAXYCZ-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Cathepsin B 3822 Activities
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Associated Targets(non-human)
Cathepsin B-like cysteine protease 88 Activities
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Trypanosoma brucei 78846 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 447.34 | Molecular Weight (Monoisotopic): 446.0855 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.15 | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.17 |
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):