General Information of Drug (ID: DMMOFKD)

Drug Name
NU-6102
Synonyms
nu6102; 444722-95-6; NU 6102; O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE; Cdk1/2 Inhibitor II, NU6102; 6-Cyclohexylmethoxy-2-(4& -sulfamoylanilino)purine; 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide; 4SP; 1h1s; 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide; 4-{[6-(cyclohexylmethoxy)-7h-purin-2-yl]amino}benzenesulfonamide; 4-[[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino]benzenesulfonamide; 4eor; 4eok; 2iw9; 2c6o; 2iw8; AC1L1IGA; SCHEMBL2170816; CHEMBL319467
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 402.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H22N6O3S
IUPAC Name
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide
Canonical SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKey
OWXORKPNCHJYOF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4566
CAS Number
444722-95-6
DrugBank ID
DB07126
TTD ID
D0Y5RO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [2]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
Glycogen synthase kinase-3 beta (GSK-3B) TTRSMW9 GSK3B_HUMAN Inhibitor [2]
PDK-1 messenger RNA (PDK-1 mRNA) TTYMGWX PDPK1_HUMAN Inhibitor [2]
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
Glycogen synthase kinase-3 beta (GSK-3B) DTT GSK3B 1.26E-01 -0.23 -0.77
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Dissecting the determinants of cyclin-dependent kinase 2 and cyclin-dependent kinase 4 inhibitor selectivity. J Med Chem. 2006 Sep 7;49(18):5470-7.
2 Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1353-7.