AZD4604   Click here for help

GtoPdb Ligand ID: 11716

Synonyms: AZD-4604 | example 35 [WO2018134213A1] | Jak1-IN-7
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This is a Janus kinase 1 (JAK1) inhibitor whose chemical structure was claimed in example 35 in Astrazeneca's patent WO2018134213A1 [1]. A first time disclosure made at the 2021 XXVI EFMC International Symposium on Medicinal Chemistry (EFMC-ISMC) provided the AZD4604 name-to-structure association. AZD4604 is delivered by inhalation, and is proposed for anti-inflammatory action as an asthma therapy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 140.93
Molecular weight 599.21
XLogP 1.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC[C@H](C(=O)Nc1cccc2c1[nH]cc2c1nc(ncc1F)Nc1cccc(c1F)S(=O)(=O)C)N1CCN(CC1)C
Isomeric SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c1[nH]cc2c1c(F)cnc(Nc2c(F)c(ccc2)S(=O)(=O)C)n1
InChI InChI=1S/C28H31F2N7O4S/c1-36-10-12-37(13-11-36)22(16-41-2)27(38)33-21-8-4-6-17-18(14-31-26(17)21)25-19(29)15-32-28(35-25)34-20-7-5-9-23(24(20)30)42(3,39)40/h4-9,14-15,22,31H,10-13,16H2,1-3H3,(H,33,38)(H,32,34,35)/t22-/m1/s1
InChI Key JNUZADQZHYFJGW-JOCHJYFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
Synonyms Click here for help
AZD-4604 | example 35 [WO2018134213A1] | Jak1-IN-7
Database Links Click here for help
CAS Registry No. 2241039-81-4 (source: PubChem)
ChEMBL Ligand CHEMBL4447181
PubChem CID 135240395
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