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CDK12/13-IN-1

CAT: 0804-HY-160284Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160284Size:1 Each
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Description
CDK12/13-IN-1 (Compound 4) is a CDK12/13 inhibitor. CDK12/13-IN-1 has antitumor activity [1].
CAS Number
2407774-31-4
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cdk12-13-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C(C=C1)NC(C=C)=O)N2C[C@@H](CC2)NC3=NC=C(C#N)C=N3
Molecular Formula
C19H18N6O2
Molecular Weight
362.39
References & Citations
[1]Murphy EA, et al. Treatment of cancer with cdk12/13 inhibitors. WO2021138215A1. 2021-07-08.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cdk12/13-IN-1
CAS Number2407774-31-4
PubChem CID150145968
IUPAC NameN-[4-[(3R)-3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
Molecular FormulaC19H18N6O2
Molecular Weight362.4
XLogP1.4
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity599
SMILES
C=CC(=O)NC1=CC=C(C=C1)C(=O)N2CC[C@H](C2)NC3=NC=C(C=N3)C#N
InChI
InChI=1S/C19H18N6O2/c1-2-17(26)23-15-5-3-14(4-6-15)18(27)25-8-7-16(12-25)24-19-21-10-13(9-20)11-22-19/h2-6,10-11,16H,1,7-8,12H2,(H,23,26)(H,21,22,24)/t16-/m1/s1
InChIKey
FEGMAABADHKFRL-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Cdk12/13-IN-1
CAS: 2407774-31-4
CID: 150145968
Formula: C19H18N6O2
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass362.14912384
Monoisotopic Mass362.14912384
Topological Polar Surface Area111 Ų
Heavy Atom Count27
Formal Charge0
Complexity599
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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CatalogName
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HY-112261-01CDK12-IN-3
HY-171786CDK12-IN-8
HY-139329-01CDK12-IN-6
HY-139328-01CDK12-IN-5
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HY-112626-01CDK12-IN-2

Alternative Products

CatalogName
GTR19235957-01CDK12/13-IN-1
T201159-01CDK12/13 ligand 1
T206377-01CDK12/13-IN-3
T205272-01CDK12/13-IN-2
T64284-01PROTAC CDK12/13 Degrader-1
A23984-10PROTAC CDK12/13 Degrader-1 10mg
A23984-5PROTAC CDK12/13 Degrader-1 5mg
A23984-50PROTAC CDK12/13 Degrader-1 50mg
GTR19277078-01CDK12/13 ligand 3
A23984-1PROTAC CDK12/13 Degrader-1 1mg

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