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ID: ALA4237987
Max Phase: Preclinical
Molecular Formula: C16H19N7O
Molecular Weight: 325.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)cc1
Standard InChI: InChI=1S/C16H19N7O/c1-24-13-4-2-11(3-5-13)19-15-21-14(10-17)22-16(23-15)20-12-6-8-18-9-7-12/h2-5,12,18H,6-9H2,1H3,(H2,19,20,21,22,23)
Standard InChI Key: OCHLSZQVIBICKF-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin S 3285 Activities
Cathepsin L 3852 Activities
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Cathepsin K 3011 Activities
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Cathepsin B 3822 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: 325.38 | Molecular Weight (Monoisotopic): 325.1651 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.78 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 9.98 | CX LogP: 1.89 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.09 |
References
| 1. Tber Z, Wartenberg M, Jacques JE, Roy V, Lecaille F, Warszycki D, Bojarski AJ, Lalmanach G, Agrofoglio LA.. (2018) Selective inhibition of human cathepsin S by 2,4,6-trisubstituted 1,3,5-triazine analogs., 26 (14): [PMID:30049585] [10.1016/j.bmc.2018.07.032] |
Source
Source(1):