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847375-16-0 molecular structure
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4-[(3,5-dihydroxyphenyl)methyl]-N-[(2-methyl-4-{4-methyl-2,4,5,9-tetraazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-9-carbonyl}phenyl)methyl]piperazine-1-carboxamide

ChemBase ID: 179568
Molecular Formular: C32H35N7O4
Molecular Mass: 581.6648
Monoisotopic Mass: 581.27505264
SMILES and InChIs

SMILES:
N1(Cc2c(Nc3c1cccc3)n(nc2)C)C(=O)c1cc(c(cc1)CNC(=O)N1CCN(CC1)Cc1cc(cc(c1)O)O)C
Canonical SMILES:
Oc1cc(CN2CCN(CC2)C(=O)NCc2ccc(cc2C)C(=O)N2Cc3cnn(c3Nc3c2cccc3)C)cc(c1)O
InChI:
InChI=1S/C32H35N7O4/c1-21-13-23(31(42)39-20-25-18-34-36(2)30(25)35-28-5-3-4-6-29(28)39)7-8-24(21)17-33-32(43)38-11-9-37(10-12-38)19-22-14-26(40)16-27(41)15-22/h3-8,13-16,18,35,40-41H,9-12,17,19-20H2,1-2H3,(H,33,43)
InChIKey:
HWPGRFRXZNLZEX-UHFFFAOYSA-N

Cite this record

CBID:179568 http://www.chembase.cn/molecule-179568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,5-dihydroxyphenyl)methyl]-N-[(2-methyl-4-{4-methyl-2,4,5,9-tetraazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-9-carbonyl}phenyl)methyl]piperazine-1-carboxamide
IUPAC Traditional name
4-[(3,5-dihydroxyphenyl)methyl]-N-[(2-methyl-4-{4-methyl-2,4,5,9-tetraazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-9-carbonyl}phenyl)methyl]piperazine-1-carboxamide
Synonyms
N-[[4-[(4,10-Dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-4-[(3,5-dihydroxyphenyl)methyl]-1-piperazinecarboxamide Dihydrochloride
WAY 267464 Dihydrochloride
CAS Number
847375-16-0
PubChem SID
164235478
PubChem CID
9938214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC W498600 external link Add to cart
PubChem 9938214 external link
Data Source Data ID Price
TRC
W498600 external link Add to cart Please log in.
Data Source Data ID
PubChem 9938214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.145431  H Acceptors
H Donor LogD (pH = 5.5) 2.7008073 
LogD (pH = 7.4) 3.1554105  Log P 3.173806 
Molar Refractivity 175.9579 cm3 Polarizability 61.944645 Å3
Polar Surface Area 126.2 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 - W498600 external link
WAY 267464 is a potent, selective non-peptide oxytocin receptor (OTR) agonist (Ki = 58.4 nM at human OTR). WAY 267464 exhibits anxiolytic-like effects. May have therapeutic potential for the treatment of psychosis and schizophrenia.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Burbach, J., et al.: J. Biol. Chem., 258, 1487 (1983)
  • • Amico, J., et al.: Pharmacol. Biochem. Behav., 78, 333 (1983)
  • • Ashworth, D., et al.: Drugs Future, 31, 345 (1983)
  • • Ring, et al.: Neuropharmacology, 58, 6 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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