EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62VR67FK8E
EPA CompTox	DTXSID50235360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62VR67FK8E

EPA CompTox

DTXSID50235360


InChI Key	UVOSLKVETODLTR-CXNSMIOJSA-N
Smiles	CN(Cc1cc(Br)cc(Br)c1NC(=O)[C@H](CSSC[C@H](NC(=O)OCc2ccccc2)C(=O)Nc3c(Br)cc(Br)cc3CN(C)C4CCCCC4)NC(=O)OCc5ccccc5)C6CCCCC6
InChI	InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1

InChI Key

UVOSLKVETODLTR-CXNSMIOJSA-N

Smiles

CN(Cc1cc(Br)cc(Br)c1NC(=O)[C@H](CSSC[C@H](NC(=O)OCc2ccccc2)C(=O)Nc3c(Br)cc(Br)cc3CN(C)C4CCCCC4)NC(=O)OCc5ccccc5)C6CCCCC6

InChI

InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1

Property Name	Value
Molecular Formula	C50H60Br4N6O6S2
Molecular Weight	1220.07
AlogP	14.52
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	155.3
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C50H60Br4N6O6S2

Molecular Weight

1220.07

AlogP

14.52

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

155.3

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	86042-50-4
NORMAN SUSDAT
FDA SRS	62VR67FK8E

Resources

Reference

CAS NUMBER

86042-50-4

NORMAN SUSDAT

FDA SRS

62VR67FK8E

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, 3 November 2025

CISTINEXINE

Structure

Physicochemical Descriptors

Cross References