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KRAS inhibitor-17

CAT: 0013-GTR19185588-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185588-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KRAS inhibitor-17
CAS Number
2230873-65-9
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
FC=1C=2C (=C (SN2) N3CCN (C (C=C) =O) CC3) C=C (Cl) C1C4=CC (OC) =CC=C4Cl
Molecular Formula
C21H18Cl2FN3O2S
Molecular Weight
466.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

KRAS inhibitor-17
CAS Number2230873-65-9
PubChem CID135148873
IUPAC Name1-[4-[5-chloro-6-(2-chloro-5-methoxyphenyl)-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
Molecular FormulaC21H18Cl2FN3O2S
Molecular Weight466.4
XLogP5.6
Topological Polar Surface Area73.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity639
SMILES
COC1=CC(=C(C=C1)Cl)C2=C(C3=NSC(=C3C=C2Cl)N4CCN(CC4)C(=O)C=C)F
InChI
InChI=1S/C21H18Cl2FN3O2S/c1-3-17(28)26-6-8-27(9-7-26)21-14-11-16(23)18(19(24)20(14)25-30-21)13-10-12(29-2)4-5-15(13)22/h3-5,10-11H,1,6-9H2,2H3
InChIKey
UPTMOORQEKJHRA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-17
CAS: 2230873-65-9
CID: 135148873
Formula: C21H18Cl2FN3O2S
MW: 466.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.4
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass465.0480815
Monoisotopic Mass465.0480815
Topological Polar Surface Area73.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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