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(S) -crizotinib

CAT: 1568-C12736-02Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C12736-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1374356-45-2
SKU
C12736-5mg
Target
MTH1
Applications
DNA Damage/DNA Repair
Smiles
CC (C1=C (C=CC (=C1Cl) F) Cl) OC2=C (N=CC (=C2) C3=CN (N=C3) C4CCNCC4) N
Molecular Formula
C21H22Cl2FN5O
Additionnal Information
(S) -crizotinib, the (S) -enantiomer of crizotinib, is a potent MTH1 (NUDT1) inhibitor with IC50 of 72 nM in a cell-free assay.
Storage Conditions
2 years -80 in solvent

Chemical Information

(S)-Crizotinib

Ent-crizotinib is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib. It is an enantiomer of a crizotinib.

CAS Number1374356-45-2
PubChem CID56671814
IUPAC Name3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
Molecular FormulaC21H22Cl2FN5O
Molecular Weight450.3
XLogP3.7
Topological Polar Surface Area78
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity557
SMILES
C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
InChIKey
KTEIFNKAUNYNJU-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of (S)-Crizotinib
CAS: 1374356-45-2
CID: 56671814
Formula: C21H22Cl2FN5O
MW: 450.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.3
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass449.1185439
Monoisotopic Mass449.1185439
Topological Polar Surface Area78 Ų
Heavy Atom Count30
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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