NVP-2   Click here for help

GtoPdb Ligand ID: 8053

Synonyms: Compound 310 [US8778951] [2] | Example 93 [US8778951]
Compound class: Synthetic organic
Comment: NVP-2 is one of the compounds claimed in patent WO2011012661 [1]. NVP-2 is an inhibitor of the cyclin-dependent kinase CDK9. It was a preclinical lead compound.
PubChem CID 77201406 represents the compound without stereochemistry, and PubChem CID 66937006 has stereochemistry specified at only one of the chiral centers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 104.12
Molecular weight 512.27
XLogP 3.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC(NC1CCC(CC1)Nc1ncc(c(c1)c1cccc(n1)NCC1(C#N)CCOCC1)Cl)C
Isomeric SMILES COC[C@H](N[C@@H]1CC[C@H](CC1)Nc1ncc(c(c1)c1cccc(n1)NCC1(C#N)CCOCC1)Cl)C
InChI InChI=1S/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20-,21-/m1/s1
InChI Key XWQVQSXLXAXOPJ-NJDAHSKKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-({[6-(5-chloro-2-{[(1r,4r)-4-{[(2R)-1-methoxypropan-2-yl]amino}cyclohexyl]amino}pyridin-4-yl)pyridin-2-yl]amino}methyl)oxane-4-carbonitrile
Synonyms Click here for help
Compound 310 [US8778951] [2] | Example 93 [US8778951]
Database Links Click here for help
BindingDB Ligand 126500
GtoPdb PubChem SID 249565733
PubChem CID 66937006
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Tocris
NVP 2
Cat. No. 6535