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ID: ALA3949239
Max Phase: Preclinical
Molecular Formula: C30H35F3N8O3
Molecular Weight: 612.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C30H35F3N8O3/c1-39-8-2-3-23(39)29(42)40-9-4-19(5-10-40)7-12-44-28-22(30(31,32)33)13-21(15-35-28)25-26-27(38-24(14-34)37-25)41(18-36-26)16-20-6-11-43-17-20/h13,15,18-20,23H,2-12,16-17H2,1H3/t20?,23-/m0/s1
Standard InChI Key: RYCOMPBHWFLWCG-AKRCKQFNSA-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: 612.66 | Molecular Weight (Monoisotopic): 612.2784 | AlogP: 3.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.29 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.10 | CX LogP: 3.13 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.37 | Np Likeness Score: -0.92 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):