Details of the Drug

General Information of Drug (ID: DMDIW08)

Drug Name

6-O-Cyclohexylmethyl Guanine

Synonyms

6-(Cyclohexylmethoxy)-9H-purin-2-amine; nu2058; 161058-83-9; 6-(cyclohexylmethoxy)-9H-purin-2-amine; 6-O-CYCLOHEXYLMETHYL GUANINE; 2-amino-6-[(cyclohexylmethyl)oxy]purine; NU 2058; 2-amino-6-cyclohexylmethoxypurine; NU-2058; O6-Cyclohexylmethylguanine; CHEMBL269881; 1e1v; 1h1p; O-Cyclohexylmethylguanine; AC1Q4XUD; 9H-Purin-2-amine, 6-(cyclohexylmethoxy)-; O6-Cyclohexylmethyl guanine; AC1L1IG4; MLS001074898; SCHEMBL3462331; BDBM5485; CTK8D6642; CTK0E6580; EX-A790; AOB6207; MolPort-033-437-778; MolPort-003-958-993; MolPort-044-561-861; HMS3372K06; HMS3262L18; HMS2233F06

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

247.3

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H17N5O
IUPAC Name: 6-(cyclohexylmethoxy)-7H-purin-2-amine
Canonical SMILES: C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N
InChI: InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4564
DrugBank ID: DB02407
TTD ID: D0R1FT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin A2 (CCNA2)	TTAMQ62	CCNA2_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cyclin-dependent kinase 1 (CDK1)	OTW1SC2N	CDK1_HUMAN	Gene/Protein Processing	[3]
Cyclin-dependent kinase inhibitor 1B (CDKN1B)	OTNY5LLZ	CDN1B_HUMAN	Gene/Protein Processing	[3]
Retinoblastoma-associated protein (RB1)	OTQJUJMZ	RB_HUMAN	Post-Translational Modifications	[3]
Thymidylate synthase	OTXTG0C7	TYSY_HUMAN	Gene/Protein Processing	[3]

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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	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	N2-substituted O6-cyclohexylmethylguanine derivatives: potent inhibitors of cyclin-dependent kinases 1 and 2. J Med Chem. 2004 Jul 15;47(15):3710-22.
3	Therapeutic potential of CDK inhibitor NU2058 in androgen-independent prostate cancer. Oncogene. 2007 Dec 6;26(55):7611-9.