EcoDrugPlus


Synonyms	6-o-benzylguanine NSC-637037 O(6)-benzylguanine O6-benzylguanine
Status
Molecule Category	Free-form
UNII	01KC87F8FE
EPA CompTox	DTXSID20173700

Synonyms

6-o-benzylguanine

NSC-637037

O(6)-benzylguanine

O6-benzylguanine

Status

Molecule Category

Free-form

UNII

01KC87F8FE

EPA CompTox

DTXSID20173700


InChI Key	KRWMERLEINMZFT-UHFFFAOYSA-N
Smiles	Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChI	InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

InChI Key

KRWMERLEINMZFT-UHFFFAOYSA-N

Smiles

Nc1nc(OCc2ccccc2)c2nc[nH]c2n1

InChI

InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

Property Name	Value
Molecular Formula	C12H11N5O
Molecular Weight	241.25
AlogP	1.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	89.71
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H11N5O

Molecular Weight

241.25

AlogP

1.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

89.71

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	39-620	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

39-620

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	39-620	-	-	47

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

39-620

Resources	Reference
ChEMBL	CHEMBL407874
DrugBank	DB11919
FDA SRS	01KC87F8FE
PDB	OBG
PubChem	4578
SureChEMBL	SCHEMBL61740
ZINC	ZINC000005425464

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

6-O-BENZYLGUANINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References