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ID: ALA398504
Max Phase: Preclinical
Molecular Formula: C19H14ClN7
Molecular Weight: 375.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccnc3)c2n1
Standard InChI: InChI=1S/C19H14ClN7/c20-15-5-3-13(4-6-15)10-23-18-17-19(26-16(8-21)25-18)27(12-24-17)11-14-2-1-7-22-9-14/h1-7,9,12H,10-11H2,(H,23,25,26)
Standard InChI Key: SZXMCUMCONYTJU-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: 375.82 | Molecular Weight (Monoisotopic): 375.0999 | AlogP: 3.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.23 | CX LogP: 3.45 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.52 |
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):