EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VSM36G5OTK
EPA CompTox	DTXSID90199179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VSM36G5OTK

EPA CompTox

DTXSID90199179


InChI Key	BSIJLJGDLNRGBY-MFXLTOHQSA-N
Smiles	O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)C(c1ccccc1)NC(=O)C(Oc2ccc(Cl)cc2)(C)C)[C@@H]4SC3(C)C
InChI	InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17?,18-,19+,22-/m0/s1

InChI Key

BSIJLJGDLNRGBY-MFXLTOHQSA-N

Smiles

O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)C(c1ccccc1)NC(=O)C(Oc2ccc(Cl)cc2)(C)C)[C@@H]4SC3(C)C

InChI

InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17?,18-,19+,22-/m0/s1

Property Name	Value
Molecular Formula	C26H28Cl1N3O6S1
Molecular Weight	545.14
AlogP	4.67
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	132.02
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C26H28Cl1N3O6S1

Molecular Weight

545.14

AlogP

4.67

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

132.02

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	51154-48-4
NORMAN SUSDAT
FDA SRS	VSM36G5OTK
PubChem	10460097
ChemSpider	8635510.0

Resources

Reference

CAS NUMBER

51154-48-4

NORMAN SUSDAT

FDA SRS

VSM36G5OTK

PubChem

10460097

ChemSpider

8635510.0

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

FIBRACILLIN

Structure

Physicochemical Descriptors

Cross References