EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FB7RZ4HUHJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FB7RZ4HUHJ


InChI Key	YFDSDRDMDDGDFC-CDBRBZLLSA-N
Smiles	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc2cscn2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)N4CCN(C)CC4
InChI	InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31?,32+,33-/m1/s1

InChI Key

YFDSDRDMDDGDFC-CDBRBZLLSA-N

Smiles

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc2cscn2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)N4CCN(C)CC4

InChI

InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31?,32+,33-/m1/s1

Property Name	Value
Molecular Formula	C35H55N5O6S2
Molecular Weight	705.36
AlogP	4.51
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	159.15
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C35H55N5O6S2

Molecular Weight

705.36

AlogP

4.51

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

159.15

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	138742-43-5
NORMAN SUSDAT
FDA SRS	FB7RZ4HUHJ

Resources

Reference

CAS NUMBER

138742-43-5

NORMAN SUSDAT

FDA SRS

FB7RZ4HUHJ

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...

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Last update: Monday, 3 November 2025

ZANKIREN HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References