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1140909-48-3 molecular structure
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(2S)-2-hydroxybutanedioic acid; 1-N'-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ChemBase ID: 163523
Molecular Formular: C32H30FN3O10
Molecular Mass: 635.5931032
Monoisotopic Mass: 635.1915224
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)Nc1ccc(cc1)Oc1ccnc2c1cc(c(c2)OC)OC)C(=O)Nc1ccc(cc1)F.C(=O)(O)C[C@@H](C(=O)O)O
Canonical SMILES:
OC(=O)C[C@@H](C(=O)O)O.COc1cc2nccc(c2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI:
InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKey:
HFCFMRYTXDINDK-WNQIDUERSA-N

Cite this record

CBID:163523 http://www.chembase.cn/molecule-163523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-hydroxybutanedioic acid; 1-N'-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
(2S)-2-hydroxybutanedioic acid; N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
IUPAC Traditional name
(-)-malic acid; cabozantinib
Synonyms
N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide (2S)-2-Hydroxybutanedioic Acid
Cabozantinib S-Malate
XL 184
Cabozantinib L-Malate Salt
Cabozantinib malate
CAS Number
1140909-48-3
PubChem SID
162257658
PubChem CID
25102846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25102846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.461886  H Acceptors
H Donor LogD (pH = 5.5) 4.162173 
LogD (pH = 7.4) 4.645291  Log P 4.6580625 
Molar Refractivity 136.1206 cm3 Polarizability 52.4303 Å3
Polar Surface Area 98.78 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
166-169°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Target
VEGFR expand Show data source
Salt Data
Malate expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C051500 external link
Cabozantinib is a small molecule C-Met modulator. Cabozantinib acts as a potent multitargeted VEGFR2, Met, FLT3, Tie2, Kit and Ret inhibitor with IC50 of 0.035, 1.8, 14.4, 14.3 and 4.6 nM for VEGFR2, Met, FLT3, Tie2 and Kit, respectively. Cabozantinib sho

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wells, S., et al.: J. Clin. Oncol., 28, 767 (1999)
  • • Camp, R., et al.: Cancer, 86, 2259 (1999)
  • • Morello, S., et al.: J. Cell Physiol., 189, 285 (1999)
  • • Zhang, Y., et al.: Oncogene, 21, 217 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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