EcoDrugPlus


Synonyms	CS-505 Pactimibe sulfate
Status
Molecule Category	Salt-form
UNII	FX3YKK43YM
EPA CompTox	DTXSID20209694
Parent Compound:	PACTIMIBE

Synonyms

CS-505

Pactimibe sulfate

Status

Molecule Category

Salt-form

UNII

FX3YKK43YM

EPA CompTox

DTXSID20209694

Parent Compound:

PACTIMIBE


InChI Key	MKJQESRCXYYHFR-UHFFFAOYSA-N
Smiles	CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
InChI	InChI=1S/2C25H40N2O3.H2O4S/c21-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6;1-5(2,3)4/h27-16H2,1-6H3,(H,26,30)(H,28,29);(H2,1,2,3,4)

InChI Key

MKJQESRCXYYHFR-UHFFFAOYSA-N

Smiles

CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O

InChI

InChI=1S/2C25H40N2O3.H2O4S/c2*1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6;1-5(2,3)4/h2*7-16H2,1-6H3,(H,26,30)(H,28,29);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C50H82N4O10S
Molecular Weight	931.29
AlogP	5.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	69.64
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C50H82N4O10S

Molecular Weight

931.29

AlogP

5.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

69.64

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL447977
FDA SRS	FX3YKK43YM
PubChem	11953348

Resources

Reference

ChEMBL

CHEMBL447977

FDA SRS

FX3YKK43YM

PubChem

11953348

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

PACTIMIBE SULFATE

Structure

Physicochemical Descriptors

Cross References