EcoDrugPlus


Synonyms	Jnj-42396302
Status
Molecule Category	Free-form
UNII	P5M4972608

Synonyms

Jnj-42396302

Status

Molecule Category

Free-form

UNII

P5M4972608


InChI Key	BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Smiles	COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChI	InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3

InChI Key

BPLVDYJDAVYLRQ-UHFFFAOYSA-N

Smiles

COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1

InChI

InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H23N5O2
Molecular Weight	353.43
AlogP	2.13
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	64.78
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H23N5O2

Molecular Weight

353.43

AlogP

2.13

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

64.78

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 10 Phosphodiesterase 10A	-	58	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphodiesterase Phosphodiesterase 10 Phosphodiesterase 10A

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	58	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

Resources	Reference
ChEMBL	CHEMBL2180408
DrugBank	DB12657
FDA SRS	P5M4972608
PubChem	51352628
SureChEMBL	SCHEMBL1824885
ZINC	ZINC000068268153

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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...

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

Last update: Monday, 3 November 2025

JNJ-42396302

Structure

Physicochemical Descriptors

Pharmacology

Cross References