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ID: ALA252934
Max Phase: Preclinical
Molecular Formula: C16H15ClN6O
Molecular Weight: 342.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
Standard InChI: InChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22)
Standard InChI Key: YUWVGFWHMXEGHR-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: 342.79 | Molecular Weight (Monoisotopic): 342.0996 | AlogP: 2.35 | #Rotatable Bonds: 6 |
| 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: 1.14 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.30 |
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):