Details of the Drug

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
ChEBI ID
CHEMBL1802728
CAS Number
444723-13-1
TTD ID
D04WFN
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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]
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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
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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.