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ID: ALA3961334
Max Phase: Preclinical
Molecular Formula: C31H36F3N7O3
Molecular Weight: 611.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4CC3CCOC3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C31H36F3N7O3/c1-39-10-2-3-24(39)30(42)40-11-6-20(7-12-40)9-14-44-25-5-4-22(15-23(25)31(32,33)34)27-28-29(38-26(16-35)37-27)41(19-36-28)17-21-8-13-43-18-21/h4-5,15,19-21,24H,2-3,6-14,17-18H2,1H3/t21?,24-/m0/s1
Standard InChI Key: QEUOOSDCGFNGIZ-FHZUCYEKSA-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: 611.67 | Molecular Weight (Monoisotopic): 611.2832 | AlogP: 4.52 | #Rotatable Bonds: 8 |
| 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: 8.10 | CX LogP: 3.74 | CX LogD: 2.96 |
| 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):