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1222998-36-8 molecular structure
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1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)-1H,2H-benzo[h]1,6-naphthyridin-2-one

ChemBase ID: 178750
Molecular Formular: C35H28F3N5O2
Molecular Mass: 607.6243296
Monoisotopic Mass: 607.21950982
SMILES and InChIs

SMILES:
c1ccc2c(c1)ncc(c2)c1ccc2c(c1)c1c(cn2)ccc(=O)n1c1cc(c(cc1)N1CCN(CC1)C(=O)CC)C(F)(F)F
Canonical SMILES:
CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)n1c(=O)ccc2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2
InChI:
InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
InChIKey:
AKCRNFFTGXBONI-UHFFFAOYSA-N

Cite this record

CBID:178750 http://www.chembase.cn/molecule-178750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)-1H,2H-benzo[h]1,6-naphthyridin-2-one
IUPAC Traditional name
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)benzo[h]1,6-naphthyridin-2-one
Synonyms
1-[4-[4-(1-Oxopropyl)-1-piperazinyl]-3-(trifluoromethyl)phenyl]-9-(3-quinolinyl)benzo[h]-1,6-naphthyridin-2(1H)-one
Torin 1
CAS Number
1222998-36-8
PubChem SID
164234660
PubChem CID
49836027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49836027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.824053  LogD (pH = 7.4) 5.8419123 
Log P 5.8421435  Molar Refractivity 166.502 cm3
Polarizability 65.289925 Å3 Polar Surface Area 69.64 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>223°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Target
mTOR expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T548700 external link
Torin 1 is a potent and selective mTOR inhibitor (IC50 = 2 - 10 nM for mTORC1 and mTORC2). Displays 200-fold selectivity for mTOR over DNA-PK, ATM and hVps34.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Thoreen, et al.: J. Biol. Chem., 284, 8023 (2009)
  • • Liu, et al.: J. Med. Chem., 53, 7146 (2009)
  • • Peterson, et al.: Peterson, et al.: Cell, 146 408 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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