Details of the Drug

General Information of Drug (ID: DMSH108)

• Drug Name: R-roscovitine
• Synonyms: Seliciclib; roscovitine; 186692-46-6; R-Roscovitine; (R)-roscovitine; CYC202; CYC-202; CYC 202; 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine; UNII-0ES1C2KQ94; Roscovitine (Seliciclib,CYC202); NSC 701554; AL-39256; Roscovitine; CHEMBL14762; 0ES1C2KQ94; CHEBI:45307; NSC701554; NSC-701554; (2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol; (R)-2-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol; (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol; RRC; Rosco; M02443; BMK1-E12; CYC202, Seliciclib, R-roscovitine, Roscovitine; (2r)-2-{[6-(benzylamino)-9-isopropyl-9h-purin-2-yl]amino}-1-butanol; 2-(R)-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol; 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-(R)-1-butanol; 6-(Benzylamino)-2(R)-[[1-(hydroxymethyl)propyl]amino]-9-isopropylpurine

Indication

Disease Entry	ICD 11	Status	REF
Non-small-cell lung cancer	2C25.Y	Phase 2	[1], [2]
Solid tumour/cancer	2A00-2F9Z	Phase 2	[3]
Nasopharyngeal carcinoma	2B6B	Investigative	[4], [5]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 354.4
  Topological Polar Surface Area (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H26N6O
  IUPAC Name: (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
  Canonical SMILES: CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
  InChI: InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
  InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
• Cross-matching ID:
  PubChem CID: 160355
  ChEBI ID: CHEBI:45307
  CAS Number: 186692-46-6
  DrugBank ID: DB06195
  TTD ID: D05ADP
  VARIDT ID: DR01494
  INTEDE ID: DR1858

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase (CDK)	TTMBO1Z	NOUNIPROTAC	Inhibitor	[4], [5]
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[6]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[6], [7], [8]
Cyclin-dependent kinase 7 (CDK7)	TTQYF7G	CDK7_HUMAN	Inhibitor	[6]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[9]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[10]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[10]

Molecular Expression Atlas of This Drug

• The Studied Disease: Non-small-cell lung cancer
• ICD Disease Classification: 2C25.Y

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
P-glycoprotein 1 (ABCB1)	DTP	P-GP	3.12E-33	-8.30E-01	-1.04E+00
Cytochrome P450 2B6 (CYP2B6)	DME	CYP2B6	2.81E-03	-9.34E-02	-3.57E-01
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	5.59E-39	-3.76E-01	-1.64E+00

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