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ID: ALA400543
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N6O2
Molecular Weight: 407.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCOCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C17H16Cl2N6O2/c1-26-10-27-5-4-25-9-22-15-16(23-14(7-20)24-17(15)25)21-8-11-2-3-12(18)13(19)6-11/h2-3,6,9H,4-5,8,10H2,1H3,(H,21,23,24)
Standard InChI Key: HNTREUQTSRXEKO-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: 407.26 | Molecular Weight (Monoisotopic): 406.0712 | AlogP: 3.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.32 |
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):