| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3702570
Max Phase: Preclinical
Molecular Formula: C26H28N4O2
Molecular Weight: 428.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CC4)CN5)cc3)ccc2C1=O
Standard InChI: InChI=1S/C26H28N4O2/c1-30-16-21-13-20(6-7-23(21)24(30)31)19-4-2-17(3-5-19)12-22(14-27)29-25(32)26-10-8-18(9-11-26)15-28-26/h2-7,13,18,22,28H,8-12,15-16H2,1H3,(H,29,32)/t18?,22-,26?/m0/s1
Standard InChI Key: NOSUEQLRRACAQS-ZRTADFRUSA-N
Associated Targets(Human)
CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
CTSK Tchem Cathepsin K (3011 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 |
|---|
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: 428.54 | Molecular Weight (Monoisotopic): 428.2212 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.23 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 8.87 | CX LogP: 2.63 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.77 | Np Likeness Score: 0.08 |
References
| 1. (2014) Substituted bicyclic 1-carboxylic-acid (benzyl-cyano-methyl)-amides inhibitors of cathepsin C, |
Source
Source(1):