ID: ALA523836
Chembl Id: CHEMBL523836
PubChem CID: 16041169
Max Phase: Preclinical
Molecular Formula: C22H24F2N4O3S
Molecular Weight: 462.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)n1
Standard InChI: InChI=1S/C22H24F2N4O3S/c1-28-12-18(14-3-5-15(6-4-14)32(2,30)31)19(27-28)16-7-8-22(23,24)11-17(16)20(29)26-21(13-25)9-10-21/h3-6,12,16-17H,7-11H2,1-2H3,(H,26,29)/t16-,17-/m1/s1
Standard InChI Key: SPPYGIZTMGWBEL-IAGOWNOFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 462.52 | Molecular Weight (Monoisotopic): 462.1537 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.36 | CX Basic pKa: 1.47 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: -0.93 |
| 1. Robichaud J, Black WC, Thérien M, Paquet J, Oballa RM, Bayly CI, McKay DJ, Wang Q, Isabel E, Léger S, Mellon C, Kimmel DB, Wesolowski G, Percival MD, Massé F, Desmarais S, Falgueyret JP, Crane SN.. (2008) Identification of a nonbasic, nitrile-containing cathepsin K inhibitor (MK-1256) that is efficacious in a monkey model of osteoporosis., 51 (20): [PMID:18811135] [10.1021/jm800610j] |
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