EcoDrugPlus


Synonyms	JNJ-26854165 Serdemetan
Status
Molecule Category	Free-form
UNII	ID6YB4W3V8
EPA CompTox	DTXSID30236830

Synonyms

JNJ-26854165

Serdemetan

Status

Molecule Category

Free-form

UNII

ID6YB4W3V8

EPA CompTox

DTXSID30236830


InChI Key	CEGSUKYESLWKJP-UHFFFAOYSA-N
Smiles	c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1
InChI	InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)

InChI Key

CEGSUKYESLWKJP-UHFFFAOYSA-N

Smiles

c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1

InChI

InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)

Property Name	Value
Molecular Formula	C21H20N4
Molecular Weight	328.42
AlogP	4.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	52.74
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H20N4

Molecular Weight

328.42

AlogP

4.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

52.74

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	881202-45-5
ChEMBL	CHEMBL2137530
DrugBank	DB12027
FDA SRS	ID6YB4W3V8
PubChem	11609586
SureChEMBL	SCHEMBL3012498
ZINC	ZINC000015965745

Resources

Reference

CAS NUMBER

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, 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

SERDEMETAN

Structure

Physicochemical Descriptors

Cross References