| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3905933
Max Phase: Preclinical
Molecular Formula: C30H36F3N7O3
Molecular Weight: 599.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2c(-c3cnc(OCC4CCN(C(=O)C5CCN(CC(C)(C)O)CC5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C30H36F3N7O3/c1-29(2,42)18-39-10-6-20(7-11-39)28(41)40-12-4-19(5-13-40)17-43-27-23(30(31,32)33)14-21(16-35-27)25-22-8-9-38(3)26(22)37-24(15-34)36-25/h8-9,14,16,19-20,42H,4-7,10-13,17-18H2,1-3H3
Standard InChI Key: UGMHRWBYNGJDDB-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 599.66 | Molecular Weight (Monoisotopic): 599.2832 | AlogP: 4.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.40 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.24 | CX LogP: 3.50 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.43 | Np Likeness Score: -1.14 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):