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162254966 molecular structure
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N-[dihydroxy(2H5)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

ChemBase ID: 160831
Molecular Formular: C15H15FIN3O3
Molecular Mass: 431.2007732
Monoisotopic Mass: 431.01421758
SMILES and InChIs

SMILES:
c1c(ccc(c1F)Nc1c(ccnc1)C(=O)NCC(CO)O)I
Canonical SMILES:
OCC(CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
InChI:
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)
InChIKey:
VIUAUNHCRHHYNE-UHFFFAOYSA-N

Cite this record

CBID:160831 http://www.chembase.cn/molecule-160831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[dihydroxy(2H5)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
IUPAC Traditional name
N-[dihydroxy(2H5)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
Synonyms
N-[(2R,S)-2,3-Dihydroxypropyl-d5]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide
rac-AS-703026-d5
PubChem SID
162254966
PubChem CID
71313499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A780102 external link Add to cart
PubChem 71313499 external link
Data Source Data ID Price
TRC
A780102 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.665774  H Acceptors
H Donor LogD (pH = 5.5) 2.3146443 
LogD (pH = 7.4) 2.3209436  Log P 2.321025 
Molar Refractivity 92.1961 cm3 Polarizability 34.81543 Å3
Polar Surface Area 94.48 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 - A780102 external link
Labelled AS703026 (A780100). AS703026 is a novel, selective, orally bioavailable MEK1/2 inhibitor, in human multiple myeloma (MM). AS703026 induces pleiotropic anti-myeloma activity in vitro and in vivo. MEK inhibitors are useful in the treatment of hyper

REFERENCES

REFERENCES

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  • • Billadeau, D., et al.: Cancer Res., 55, 3640 (1995)
  • • Kolch, W., et al.: Biochem. J., 351, 289 (1995)
  • • Smith, M., et al.: Leukemia, 17, 274 (1995)
  • • Adjei, A., et al.: J. Clin. Oncol., 26, 2139 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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