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PKI-166 hydrochloride

CAT: 0931-T36643Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T36643Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230253-82-2
Target
EGFR, Others
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis, Others, JAK/STAT signaling
Bioactivity
Potent EGFR-kinase inhibitor (IC50 = 0.7 nM) . Displays >3000-fold selectivity against a panel of serine/threonine kinases. Reduces metastasis and angiogenesis in a mouse model of pancreatic cancer. Antihypertensive and orally bioavailable.
Smiles
Cl.C[C@@H](Nc1ncnc2[nH]c(cc12)-c1ccc(O)cc1)c1ccccc1
Molecular Formula
C20H19ClN4O
Molecular Weight
366.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PKI-166 (hydrochloride)
CAS Number2230253-82-2
PubChem CID91691117
IUPAC Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrochloride
Molecular FormulaC20H19ClN4O
Molecular Weight366.8
Topological Polar Surface Area73.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity420
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O.Cl
InChI
InChI=1S/C20H18N4O.ClH/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15;/h2-13,25H,1H3,(H2,21,22,23,24);1H/t13-;/m1./s1
InChIKey
ZPTWAAIZEGWMGX-BTQNPOSSSA-N
Chemical Structure
2D Structure
2D structure of PKI-166 (hydrochloride)
CAS: 2230253-82-2
CID: 91691117
Formula: C20H19ClN4O
MW: 366.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass366.1247389
Monoisotopic Mass366.1247389
Topological Polar Surface Area73.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity420
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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Alternative Products

CatalogName
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MBS6119062-01Protein Kinase Inhibitor ML-7 (PKI) (1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride)
MBS6017678-01Protein Kinase Inhibitor ML-9 (PKI) (1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride)
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