Details of the Drug

General Information of Drug (ID: DMNE1M3)

Drug Name

Benzyl-(9-isopropyl-9H-purin-6-yl)-amine

Synonyms

CHEMBL85015; 111853-20-4; 9H-Purin-6-amine, 9-(1-methylethyl)-N-(phenylmethyl)-; purine deriv. 9; ACMC-20mewm; SCHEMBL754120; BDBM10641; CTK0D3360; DTXSID10444118; 6-(benzylamino)-9-isopropylpurine; ZINC13538226; AKOS030562149; 6-(Benzylamino)-9-isopropyl-9H-purine; N-benzyl-9-isopropyl-9H-purin-6-amine

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)

267.33

Topological Polar Surface Area (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H17N5
IUPAC Name: N-benzyl-9-propan-2-ylpurin-6-amine
Canonical SMILES: CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC=CC=C3
InChI: InChI=1S/C15H17N5/c1-11(2)20-10-19-13-14(17-9-18-15(13)20)16-8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,16,17,18)
InChIKey: JBLZWJCKPDQCNX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10730551
CAS Number: 111853-20-4
TTD ID: D0M5PI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Docking-based development of purine-like inhibitors of cyclin-dependent kinase-2. J Med Chem. 2000 Jun 29;43(13):2506-13.
2	Cell cycle kinases as therapeutic targets for cancer. Nat Rev Drug Discov. 2009 Jul;8(7):547-66.
3	A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
4	Identification of N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (PHA-848125), a potent, orally available cyclin dependent kinase inhibitor. J Med Chem. 2009 Aug 27;52(16):5152-63.
5	Preclinical metabolism and pharmacokinetics of SB1317 (TG02), a potent CDK/JAK2/FLT3 inhibitor. Drug Metab Lett. 2012 Mar;6(1):33-42.
6	Small-molecule multi-targeted kinase inhibitor RGB-286638 triggers P53-dependent and -independent anti-multiple myeloma activity through inhibition of transcriptional CDKs. Leukemia. 2013 Dec;27(12):2366-75.
7	Discovery of 4-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide (FN-1501), an FLT3- and CDK-Kinase Inhibitor with Potentially High Efficiency against Acute Myelocytic Leukemia. J Med Chem. 2018 Feb 22;61(4):1499-1518.
8	A first in man, phase I dose-escalation study of PHA-793887, an inhibitor of multiple cyclin-dependent kinases (CDK2, 1 and 4) reveals unexpected h... Cell Cycle. 2011 Mar 15;10(6):963-70.
9	Mechanism of action of SNS-032, a novel cyclin-dependent kinase inhibitor, in chronic lymphocytic leukemia. Blood. 2009 May 7;113(19):4637-45.
10	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)