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KB-0742 Dihydrochloride

CAT: 1568-C14536-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C14536-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2416874-75-2
Target
CDK
Applications
Cell Cycle
Smiles
Cl.Cl.CCC (CC) C1=NC2=CC=N[N]2C (=C1) NC3CCC (N) C3
Molecular Formula
C16H25N5.2ClH
Additionnal Information
KB-0742 Dihydrochloride is a potent, selective, and orally bioavailable small molecule inhibitor of the transcription elongation cofactor CDK9 with IC50 of 6 nM for CDK9/cyclin T1 inhibition at 10 μM ATP.
Storage Conditions
3 years -20°C powder

Chemical Information

KB-0742 dihydrochloride
CAS Number2416874-75-2
PubChem CID155819527
IUPAC Nametrans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;dihydrochloride
Molecular FormulaC16H27Cl2N5
Molecular Weight360.3
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity333
SMILES
CCC(CC)C1=NC2=CC=NN2C(=C1)N[C@H]3CC[C@@H](C3)N.Cl.Cl
InChI
InChI=1S/C16H25N5.2ClH/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21;;/h7-8,10-13,19H,3-6,9,17H2,1-2H3;2*1H/t12-,13-;;/m0../s1
InChIKey
OTUPXOLLHVLWQF-NJHZPMQHSA-N
Chemical Structure
2D Structure
2D structure of KB-0742 dihydrochloride
CAS: 2416874-75-2
CID: 155819527
Formula: C16H27Cl2N5
MW: 360.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass359.1643513
Monoisotopic Mass359.1643513
Topological Polar Surface Area68.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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GTR19213705-01KB-0742
464980KB-0742 HCl
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