runcaciguat   Click here for help

GtoPdb Ligand ID: 12359

Synonyms: BAY 1101042 | BAY-1101042 | BAY1101042 | compound 45 [PMID: 33872507]
PDB Ligand
Compound class: Synthetic organic
Comment: Runcaciguat (BAY 1101042) is an oral, selective soluble guanylyl cyclase (sGC) activator [1]. It is suitable for once-daily dosing.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 66.4
Molecular weight 487.09
XLogP 6.76
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)C[C@H](c1ccc(c(c1)NC(=O)[C@@H]([C@H](C(F)(F)F)C)c1ccc(cc1)Cl)Cl)C1CC1
Isomeric SMILES C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)Nc1c(ccc(c1)[C@@H](CC(=O)O)C1CC1)Cl)C(F)(F)F
InChI InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11001 runcaciguat
Synonyms Click here for help
BAY 1101042 | BAY-1101042 | BAY1101042 | compound 45 [PMID: 33872507]
Database Links Click here for help
CAS Registry No. 1402936-61-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650322
GtoPdb PubChem SID 479821150
PubChem CID 134440946
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UniChem Compound Search for chemical match using the InChIKey NCRMKIWHFXSBGZ-CNBXIYLPSA-N
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