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LDC4297

CAT: 1568-C13105-25mgSize: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C13105-25mgSize:25 mg
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CAS Number
1453834-21-3
Synonyms
LDC044297
Target
CDK
Applications
Cell Cycle
Smiles
CC (C) C1=C2N=C (N=C (N2N=C1) NCC3=CC=CC=C3N4C=CC=N4) OC5CCCNC5
Molecular Formula
C23H28N8O
Additionnal Information
LDC4297 is a novel CDK7 inhibitor (IC50=0.13±0.06 nM for CDK7 versus IC50s between 10 nM and 10,000 nM for all other analyzed CDKs) .
Storage Conditions
2 years -80 in solvent

Chemical Information

Ldc4297

LDC4297 is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an antiviral agent, an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a pyrazolotriazine, a member of piperidines, a member of pyrazoles, an aromatic ether and a secondary amino compound.

CAS Number1453834-21-3
PubChem CID78161839
IUPAC Name2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
Molecular FormulaC23H28N8O
Molecular Weight432.5
XLogP3.4
Topological Polar Surface Area94.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity594
SMILES
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5
InChI
InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)
InChIKey
LSGRZENCFIIHNV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ldc4297
CAS: 1453834-21-3
CID: 78161839
Formula: C23H28N8O
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass432.23860755
Monoisotopic Mass432.23860755
Topological Polar Surface Area94.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity594
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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