| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3892402
Max Phase: Preclinical
Molecular Formula: C28H32F3N5O2
Molecular Weight: 527.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCCO3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C28H32F3N5O2/c1-2-35-11-7-19(8-12-35)10-15-38-24-6-5-20(16-23(24)28(29,30)31)26-22-9-13-36(18-21-4-3-14-37-21)27(22)34-25(17-32)33-26/h5-6,9,13,16,19,21H,2-4,7-8,10-12,14-15,18H2,1H3
Standard InChI Key: SNZQHDGNEPGMJF-UHFFFAOYSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
Associated Targets(non-human)
Ctss Cathepsin S (94 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 527.59 | Molecular Weight (Monoisotopic): 527.2508 | AlogP: 5.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.20 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 5.51 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.15 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):