EcoDrugPlus


Synonyms	CS-682 CYC-682 CYC682 Sapacitabine
Status
Molecule Category	Free-form
UNII	W335P73C3L
EPA CompTox	DTXSID90164887


InChI Key	LBGFKUUHOPIEMA-PEARBKPGSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1
InChI	InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1

Property Name	Value
Molecular Formula	C26H42N4O5
Molecular Weight	490.65
AlogP	4.05
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	137.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	35.0

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed PubMed

Resources	Reference
ChEBI	145429
ChEMBL	CHEMBL2105681
DrugBank	DB06365
FDA SRS	W335P73C3L
PubChem	153970
SureChEMBL	SCHEMBL711854
ZINC	ZINC000014263648

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

SAPACITABINE

Structure

Physicochemical Descriptors

Pharmacology

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