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ID: ALA4113812
Max Phase: Preclinical
Molecular Formula: C26H28F3N7O3
Molecular Weight: 543.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@@H]1C(=O)N1CC[C@@H](OCCOc2ncc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1
Standard InChI: InChI=1S/C26H28F3N7O3/c1-34-7-3-4-20(34)25(37)36-9-5-17(15-36)38-10-11-39-24-19(26(27,28)29)12-16(14-31-24)22-18-6-8-35(2)23(18)33-21(13-30)32-22/h6,8,12,14,17,20H,3-5,7,9-11,15H2,1-2H3/t17-,20-/m1/s1
Standard InChI Key: AIGANYAHXYWHIY-YLJYHZDGSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
Associated Targets(non-human)
Ctss Cathepsin S (94 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: 543.55 | Molecular Weight (Monoisotopic): 543.2206 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 3.02 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -1.18 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):