| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3967282
Max Phase: Preclinical
Molecular Formula: C25H28F3N5O2
Molecular Weight: 487.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CCO)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C25H28F3N5O2/c1-2-32-9-5-17(6-10-32)8-14-35-21-4-3-18(15-20(21)25(26,27)28)23-19-7-11-33(12-13-34)24(19)31-22(16-29)30-23/h3-4,7,11,15,17,34H,2,5-6,8-10,12-14H2,1H3
Standard InChI Key: MDNJDINYGFVFHJ-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: 487.53 | Molecular Weight (Monoisotopic): 487.2195 | AlogP: 4.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.20 | 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: 9.52 | CX LogP: 4.50 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -1.13 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):