General Information of Drug (ID: DMCUSG3)

Drug Name
NU6140
Synonyms
Cdk2 Inhibitor IV, NU6140; 444723-13-1; NU 6140; CHEMBL1802728; 4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-diethylbenzamide; 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide; Cdk2 inhibitor IV; SCHEMBL2169233; GTPL5949; CTK8E7940; DTXSID30436732; MolPort-023-276-742; MolPort-044-561-419; HMS3229E18; IN1369; ZINC22309248; BDBM50347924; AKOS024457537; CCG-206836; NCGC00370819-01; NU6140, > RT-011957; 4-(6-cyclohexylmethoxy-9hpurin-2-ylamino)-N,N-diethyl-benzamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 422.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H30N6O2
IUPAC Name
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide
Canonical SMILES
CCN(CC)C(=O)C1=CC=C(C=C1)NC2=NC3=C(C(=N2)OCC4CCCCC4)NC=N3
InChI
InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChIKey
XHEQSRJCJTWWAH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10202471
CAS Number
444723-13-1
TTD ID
D04WFN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Inhibitor [1]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
Cyclin-dependent kinase 5 (CDK5) TTL4Q97 CDK5_HUMAN Inhibitor [1]
Cyclin-dependent kinase 7 (CDK7) TTQYF7G CDK7_HUMAN Inhibitor [1]
Tyrosine-protein kinase EIF2AK2 (p68) TTXEZJ4 E2AK2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Cyclin-dependent kinase 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Potentiation of paclitaxel-induced apoptosis by the novel cyclin-dependent kinase inhibitor NU6140: a possible role for survivin down-regulation. Mol Cancer Ther. 2005 Sep;4(9):1328-37.
2 Identification of new inhibitors of protein kinase R guided by statistical modeling. Bioorg Med Chem Lett. 2011 Jul 1;21(13):4108-14.