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BMS-599626 Hydrochloride

CAT: 0931-T5390-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T5390-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
873837-23-1
Target
EGFR, HER
Related Pathways
JAK/STAT signaling, Angiogenesis, Tyrosine Kinase/Adaptors
Purity
>99.99%
Bioactivity
BMS-599626 Hydrochloride (AC480 Hydrochloride) is an orally bioavailable inhibitor of the HER1, HER2, and HER4 tyrosine kinases (IC50 = 22, 32, and 190 nM, respectively) with potential antineoplastic activity, inhibiting the proliferation of tumor cells that overexpress these receptors.
Smiles
Cl.Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12
Molecular Formula
C27H28ClFN8O3
Molecular Weight
567.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BMS-599626 Hydrochloride
CAS Number873837-23-1
PubChem CID46930994
IUPAC Name[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
Molecular FormulaC27H28ClFN8O3
Molecular Weight567.0
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity828
SMILES
CC1=C2C(=NC=NN2C=C1NC(=O)OC[C@@H]3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F.Cl
InChI
InChI=1S/C27H27FN8O3.ClH/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18;/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33);1H/t22-;/m0./s1
InChIKey
COUSSRGSHIJMMN-FTBISJDPSA-N
Chemical Structure
2D Structure
2D structure of BMS-599626 Hydrochloride
CAS: 873837-23-1
CID: 46930994
Formula: C27H28ClFN8O3
MW: 567.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass566.1956926
Monoisotopic Mass566.1956926
Topological Polar Surface Area120 Ų
Heavy Atom Count40
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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