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461054-93-3 molecular structure
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tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

ChemBase ID: 172138
Molecular Formular: C26H35N3O5
Molecular Mass: 469.5732
Monoisotopic Mass: 469.25767124
SMILES and InChIs

SMILES:
N1[C@H](C(=O)N2[C@H](C1=O)Cc1c([C@@H]2CC(C)C)[nH]c2c1ccc(c2)OC)CCC(=O)OC(C)(C)C
Canonical SMILES:
COc1ccc2c(c1)[nH]c1c2C[C@@H]2N([C@H]1CC(C)C)C(=O)[C@@H](NC2=O)CCC(=O)OC(C)(C)C
InChI:
InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
InChIKey:
NXNRAECHCJZNRF-JBACZVJFSA-N

Cite this record

CBID:172138 http://www.chembase.cn/molecule-172138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
IUPAC Traditional name
tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
Synonyms
(3S,6S,12aS)-,2,3,4,6,7,12,12a-Octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1',2':1,6]pyrido[3,4-b]indole-3-propanoic Acid 1,1-Dimethylethyl Ester
KO 143
CAS Number
461054-93-3
PubChem SID
164228048
PubChem CID
10322450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K655000 external link Add to cart
PubChem 10322450 external link
Data Source Data ID Price
TRC
K655000 external link Add to cart Please log in.
Data Source Data ID
PubChem 10322450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2008095  H Acceptors
H Donor LogD (pH = 5.5) 2.936671 
LogD (pH = 7.4) 2.936611  Log P 2.9366717 
Molar Refractivity 127.5498 cm3 Polarizability 51.07516 Å3
Polar Surface Area 100.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - K655000 external link
A potent BCRP (breast cancer resistance protein) inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Allen, J., et al.: Cancer Res., 59, 4237 (1999)
  • • van Loevezijn, A., et al.: Bioorg. Med. Chem. Lett., 11, 29 (1999)
  • • Raaijmakers, M., et al.: Clin. Cancer Res., 11, 2436 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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