| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3981481
Max Phase: Preclinical
Molecular Formula: C29H31F3N8O2
Molecular Weight: 580.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnc2c(-c3ccc(OCCC4CCN(CC(=O)N5CCC(C#N)CC5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C29H31F3N8O2/c1-38-18-35-27-26(36-24(16-34)37-28(27)38)21-2-3-23(22(14-21)29(30,31)32)42-13-8-19-4-9-39(10-5-19)17-25(41)40-11-6-20(15-33)7-12-40/h2-3,14,18-20H,4-13,17H2,1H3
Standard InChI Key: KKKMPHQHBOLXFF-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: 580.62 | Molecular Weight (Monoisotopic): 580.2522 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.96 | 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: 7.92 | CX LogP: 3.26 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.41 | Np Likeness Score: -1.31 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):