rovadicitinib   Click here for help

GtoPdb Ligand ID: 12384

Synonyms: example 5 [US10561657B2]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN rovadicitinib. The structure is claimed in patent US10561657B2, as a Janus kinase (JAK) inhibitor [1]. JAK inhibitors are exploited for immunosuppressive and anti-tumour activities.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 109.2
Molecular weight 321.17
XLogP 2.2
No. Lipinski's rules broken 0
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Canonical SMILES N#CC[C@@H](n1nc(c(c1)c1ncnc2c1cc[nH]2)N)C1CCCC1
Isomeric SMILES C1CCC(C1)[C@@H](CC#N)n1cc(c(n1)N)c1c2cc[nH]c2ncn1
InChI InChI=1S/C17H19N7/c18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15/h6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22)/t14-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12462 rovadicitinib
Synonyms Click here for help
example 5 [US10561657B2]
Database Links Click here for help
BindingDB Ligand 433327
CAS Registry No. 1948242-59-8 (source: WHO INN record)
GtoPdb PubChem SID 479821175
PubChem CID 121427554
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UniChem Compound Search for chemical match using the InChIKey ZGENDZDSLYKCSI-CQSZACIVSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZGENDZDSLYKCSI-CQSZACIVSA-N