EcoDrugPlus


Synonyms	Timcodar VX-853 Vx-853
Status
Molecule Category	Free-form
UNII	U141W322WZ

Synonyms

Timcodar

VX-853

Vx-853

Status

Molecule Category

Free-form

UNII

U141W322WZ


InChI Key	MQSMWZHHUGSULF-QNGWXLTQSA-N
Smiles	COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChI	InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1

InChI Key

MQSMWZHHUGSULF-QNGWXLTQSA-N

Smiles

COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC

InChI

InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1

Property Name	Value
Molecular Formula	C43H45ClN4O6
Molecular Weight	749.31
AlogP	7.07
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	18.0
Polar Surface Area	111.16
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C43H45ClN4O6

Molecular Weight

749.31

AlogP

7.07

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

18.0

Polar Surface Area

111.16

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

54.0

Resources	Reference
ChEMBL	CHEMBL2059028
DrugBank	DB12761
FDA SRS	U141W322WZ
Guide to Pharmacology	10868
SureChEMBL	SCHEMBL3673444

Resources

Reference

ChEMBL

CHEMBL2059028

DrugBank

DB12761

FDA SRS

U141W322WZ

Guide to Pharmacology

10868

SureChEMBL

SCHEMBL3673444

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

TIMCODAR

Structure

Physicochemical Descriptors

Cross References