deucrictibant   Click here for help

GtoPdb Ligand ID: 12421

Synonyms: PHA-022121 | PHA-121 | PHA022121
Compound class: Synthetic organic
Comment: PHA-022121 is a deuterated analogue of the previously reported bradykinin B2 receptor antagonist compound 3 [PMID: 32636746] [2]. Its chemical structure is a match for the INN deucrictibant.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 87.88
Molecular weight 533.93
XLogP 1.9
No. Lipinski's rules broken 1
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Canonical SMILES CC1=CC(=C2C=CC=C(C2=N1)OCC3=C(C=C(C=C3[C@]([2H])(C)NC(=O)COC(F)F)F)Cl)C4=NC=NN4C
Isomeric SMILES [2H][C@](C)(C1=C(C(=CC(=C1)F)Cl)COC=2C=CC=C3C(=CC(=NC23)C)C4=NC=NN4C)NC(COC(F)F)=O
InChI InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1/i14D
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
12008 deucrictibant
Synonyms Click here for help
PHA-022121 | PHA-121 | PHA022121
Database Links Click here for help
CAS Registry No. 2340111-58-0 (source: WHO INN record)
GtoPdb PubChem SID 479821212
PubChem CID 154623230
Search Google for chemical match using the InChIKey ZTCLCSCHTACERP-WTDRUJNCSA-N
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UniChem Compound Search for chemical match using the InChIKey ZTCLCSCHTACERP-WTDRUJNCSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZTCLCSCHTACERP-WTDRUJNCSA-N