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ID: ALA3975765
Max Phase: Preclinical
Molecular Formula: C21H21F3N6O
Molecular Weight: 430.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2c(-c3cnc(OCCC4CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C21H21F3N6O/c1-30-8-4-15-18(28-17(11-25)29-19(15)30)14-10-16(21(22,23)24)20(27-12-14)31-9-5-13-2-6-26-7-3-13/h4,8,10,12-13,26H,2-3,5-7,9H2,1H3
Standard InChI Key: FPHDGXFXSNDLKM-UHFFFAOYSA-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: 430.43 | Molecular Weight (Monoisotopic): 430.1729 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.65 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.36 | CX LogP: 3.82 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -0.84 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):