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122956-68-7 molecular structure
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ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-5-[(pyridin-2-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylate

ChemBase ID: 174682
Molecular Formular: C34H29ClN6O3
Molecular Mass: 605.08546
Monoisotopic Mass: 604.1989665
SMILES and InChIs

SMILES:
n1ccc2c(c1)nc(n2c1ccc(cc1)C1=C(C(C(=C(N1)C)C(=O)Nc1ncccc1)c1c(cccc1)Cl)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)C1=C(NC(=C(C1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nc2c1ccnc2
InChI:
InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)
InChIKey:
ODRYSCQFUGFOSU-UHFFFAOYSA-N

Cite this record

CBID:174682 http://www.chembase.cn/molecule-174682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-5-[(pyridin-2-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylate
IUPAC Traditional name
ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)-5-[(pyridin-2-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylate
Synonyms
4-(2-Chlorophenyl)-1,4-dihydro-6-methyl-2-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-5-[(2-pyridinylamino)carbonyl]-3-pyridinecarboxylic Acid Ethyl Ester
UK 74505
rac-Modipafant
CAS Number
122956-68-7
PubChem SID
164230592
PubChem CID
129796

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M482800 external link Add to cart
PubChem 129796 external link
Data Source Data ID Price
TRC
M482800 external link Add to cart Please log in.
Data Source Data ID
PubChem 129796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.035509  H Acceptors
H Donor LogD (pH = 5.5) 3.8371847 
LogD (pH = 7.4) 3.8569348  Log P 3.8572 
Molar Refractivity 182.1101 cm3 Polarizability 66.32086 Å3
Polar Surface Area 111.03 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M482800 external link
Modipafant is a novel and selective PAF antagonist with potent and prolonged oral activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pons, F., et al.: Br. J. Pharmacol., 109, 234 (1993)
  • • Jezequel, S.G., et al.: Xenobiotica, 26, 963 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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