Setipafant
Basic information
- CAS
132418-35-0- Standard SMILES
COc1ccc(NC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1- InChIKey
DDJKTQDAEYPACV-UHFFFAOYSA-N- Molecular formula
- C26H23ClN6O2S
- Average molar mass
- 519 g/mol
- Monoisotopic mass
- 518.1291729
Overview
Setipafant is a small molecule drug. The usage of the INN stem '-pafant' in the name indicates that Setipafant is a platelet-activating factor antagonist. Setipafant has a monoisotopic molecular weight of 518.13 Da.
Names & identifiers
- Preferred name
- Setipafant
- IUPAC
- 9-(2-chlorophenyl)-N-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
- English name
- Setipafant
- Molecular formula
- C26H23ClN6O2S
- Molecular weight
- 519.02
Names & synonyms
Setipafant132418-35-0UFN2Q54HS6BN 50727DTXSID901575526-(o-Chlorophenyl)-7,10-dihydro-1-methyl-4H-pyrido(4',3':4,5)thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine-9(8H)-carbox-p-anisididesetipafantumBN-50727RefChem:931657DTXCID9080043Setipafant [INN]6-(2-chlorophenyl)-N-(4-methoxyphenyl)-1-methyl-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carboxamide
Show more names
LAU-09014H-Pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carboxamide, 6-(2-chlorophenyl)-7,10-dihydro-N-(4-methoxyphenyl)-1-methyl-
9-(2-chlorophenyl)-N-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamideBN-50727; LAU-0901UNII-UFN2Q54HS6BN50727orb1706642SCHEMBL2110462CHEMBL2107078SCHEMBL29439897
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 841
Physicochemical properties
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 11.75 · 11.75±0.70(Predicted)
- FDA UNII
- 2 Q54HS6 · UFN2Q54HS6
Chemistry & industry
Applications
UsesSetipafant is a platelet-activating factor (PAF) antagonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…