Basic information
- CAS
2101645-33-2- Standard SMILES
C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21- InChIKey
BAFUFNSAYGCZIC-VWLOTQADSA-N- Molecular formula
- C27H22ClF5N6O3
- Average molar mass
- 608.9 g/mol
- Monoisotopic mass
- 608.1362071
Overview
Frespaciguat is a small molecule drug. The usage of the INN stem '-ciguat' in the name indicates that Frespaciguat is a guanylate cyclase activator and stimulator. Frespaciguat is under investigation in clinical trial NCT05612035 (Frespaciguat (MK-5475) INSIGNIA-PH-COPD: A Study of the Efficacy and Safety of Frespaciguat (an Inhaled sGC Stimulator) in Adults With PH-COPD). Frespaciguat has a monoisotopic molecular weight of 608.14 Da.
Names & identifiers
- Preferred name
- sGC activator 1
- IUPAC
- 3-[4-[(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
- English name
- sGC activator 1
- Molecular formula
- C27H22ClF5N6O3
- Molecular weight
- 608.95
Names & synonyms
sGC activator 1FrespaciguatUS10030027, Example 10BMK54752101645-33-2frespaciguat [INN]Frespaciguat [WHO-DD]FRESPACIGUAT [USAN]6DXN080KGBorb2564706CHEMBL5944803SCHEMBL18982076
Show more names
Benzenepropanoic acid, 4-[(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)-1H-indazol-3-yl]-6,7-dihydro-5-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]-
SCHEMBL31249614BAFUFNSAYGCZIC-VWLOTQADSA-NBDBM280748EX-A14081HY-158146CS-1048183T87987(S)-3-(4-{4-Amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)-1H-indazol-3-yl]-5-methyl-6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl)propanoic acid
Database identifiers
- CAS
2101645-33-2- PubChem CID
- 129242560
- ChEMBL
CHEMBL5944803- UNII
- 6DXN080KGB
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 682.6 · 682.6±55.0 °C(predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- pka
- 4.61 · 4.61±0.10(predicted)
Chemistry & industry
Applications
UsessGC activator 1 (example 10B) is an activator of soluble guanylate cyclase (SGC)[1].
Suppliers2 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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