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Tanzisertib HCl (CC-930)

CAT: 1568-C13446-25mgSize: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C13446-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2517855-91-1
Synonyms
JNK-930, JNKI-1
Target
JNK
Applications
MAPK
Smiles
C1CC (CCC1NC2=NC=C3C (=N2) N (C (=N3) NC4=C (C=C (C=C4F) F) F) C5CCOC5) O
Molecular Formula
C21H23F3N6O2.HCl
Additionnal Information
Tanzisertib HCl (CC-930, JNK-930, JNKI-1) is kinetically competitive with ATP in the JNK-dependent phosphorylation of the protein substrate c-Jun and potent against all isoforms of JNK (Ki (JNK1) = 44 ± 3 nM, IC50 (JNK1) = 61 nM, Ki (JNK2) = 6.2 ± 0.6 nM, IC50 (JNK2) = 5 nM, IC50 (JNK3) = 5 nM) and selective against MAP kinases ERK1 and p38a with IC50 of 0.48 and 3.4 μM respectively.
Storage Conditions
2 years -80 in solvent

Chemical Information

Tanzisertib HCl(CC-930)
CAS Number2517855-91-1
PubChem CID53244796
IUPAC Name4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
Molecular FormulaC21H23F3N6O2
Molecular Weight448.4
XLogP3.1
Topological Polar Surface Area97.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity618
SMILES
C1CC(CCC1NC2=NC=C3C(=N2)N(C(=N3)NC4=C(C=C(C=C4F)F)F)C5CCOC5)O
InChI
InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)
InChIKey
IBGLGMOPHJQDJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tanzisertib HCl(CC-930)
CAS: 2517855-91-1
CID: 53244796
Formula: C21H23F3N6O2
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass448.18345848
Monoisotopic Mass448.18345848
Topological Polar Surface Area97.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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