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ID: ALA254617
Max Phase: Preclinical
Molecular Formula: C16H14Cl2N6O2
Molecular Weight: 393.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CC(O)CO)c2n1
Standard InChI: InChI=1S/C16H14Cl2N6O2/c17-11-2-1-9(3-12(11)18)5-20-15-14-16(23-13(4-19)22-15)24(8-21-14)6-10(26)7-25/h1-3,8,10,25-26H,5-7H2,(H,20,22,23)
Standard InChI Key: GYSGSKCYLYNDPC-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
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Properties
| Molecular Weight: 393.23 | Molecular Weight (Monoisotopic): 392.0555 | AlogP: 1.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 1.07 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.12 |
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):