Details of the Drug

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
• #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
  ChEBI ID: CHEMBL319467
  CAS Number: 444722-95-6
  UNII: X5J53DR704
  DrugBank ID: DB07126
  TTD ID: D0Y5RO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 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

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.