EcoDrugPlus


Synonyms	Gcc-4401c
Status
Molecule Category	Free-form
UNII	L97P2G5S38


InChI Key	ZFDKSINSDZTWFU-AWEZNQCLSA-N
Smiles	O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1
InChI	InChI=1S/C18H18ClN5O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25)/t14-/m0/s1

Property Name	Value
Molecular Formula	C18H18ClN5O3S
Molecular Weight	419.89
AlogP	2.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	86.27
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Resources	Reference
CAS NUMBER	1261138-12-8
ChEMBL	CHEMBL4300154
FDA SRS	L97P2G5S38
PubChem	49839478
SureChEMBL	SCHEMBL1060839
CAS NUMBER	1261138-12-8
ChEMBL	CHEMBL4297465
FDA SRS	L97P2G5S38
PubChem	49839478
SureChEMBL	SCHEMBL1079902

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, 23^rd March 2026

GCC-4401C

Structure

Physicochemical Descriptors

Related Entries

Cross References