EcoDrugPlus


Synonyms	BCX-34 Peldesine
Status
Molecule Category	Free-form
UNII	7B646RJ70F
EPA CompTox	DTXSID10158107

Synonyms

BCX-34

Peldesine

Status

Molecule Category

Free-form

UNII

7B646RJ70F

EPA CompTox

DTXSID10158107


InChI Key	DOHVAKFYAHLCJP-UHFFFAOYSA-N
Smiles	Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChI	InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)

InChI Key

DOHVAKFYAHLCJP-UHFFFAOYSA-N

Smiles

Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1

InChI

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

Property Name	Value
Molecular Formula	C12H11N5O
Molecular Weight	241.25
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	100.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H11N5O

Molecular Weight

241.25

AlogP

0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

100.45

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	25-200	-	3.1-13.5	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

25-200

3.1-13.5

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	25	-	-	-
Homo sapiens	-	200	-	13.5	-
Schistosoma mansoni	-	800	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

Homo sapiens

200

13.5

Schistosoma mansoni

800

Resources	Reference
CAS NUMBER	133432-71-0
ChEMBL	CHEMBL311300
DrugBank	DB02568
FDA SRS	7B646RJ70F
PDB	BC3
PubChem	135413525
SureChEMBL	SCHEMBL61135
ZINC	ZINC000005420970

Resources

Reference

CAS NUMBER

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

PELDESINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References