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ID: ALA255038
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N6
Molecular Weight: 375.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C17H16Cl2N6/c1-2-3-6-25-10-22-15-16(23-14(8-20)24-17(15)25)21-9-11-4-5-12(18)13(19)7-11/h4-5,7,10H,2-3,6,9H2,1H3,(H,21,23,24)
Standard InChI Key: FSQIUURXINGUNK-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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Plasma 6361 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
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Mechanisms of Action
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Properties
| Molecular Weight: 375.26 | Molecular Weight (Monoisotopic): 374.0813 | AlogP: 4.42 | #Rotatable Bonds: 6 |
| 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: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.51 |
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] |
| 2. Mallari JP, Zhu F, Lemoff A, Kaiser M, Lu M, Brun R, Guy RK.. (2010) Optimization of purine-nitrile TbcatB inhibitors for use in vivo and evaluation of efficacy in murine models., 18 (23): [PMID:21051236] [10.1016/j.bmc.2010.09.073] |
Source
Source(1):