EcoDrugPlus


Synonyms	KCA-757 MN-001 Tipelukast
Status
Molecule Category	Free-form
UNII	08379P260O

Synonyms

KCA-757

MN-001

Tipelukast

Status

Molecule Category

Free-form

UNII

08379P260O


InChI Key	KPWYNAGOBXLMSE-UHFFFAOYSA-N
Smiles	CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
InChI	InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)

InChI Key

KPWYNAGOBXLMSE-UHFFFAOYSA-N

Smiles

CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O

InChI

InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)

Property Name	Value
Molecular Formula	C29H38O7S
Molecular Weight	530.68
AlogP	6.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	110.13
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C29H38O7S

Molecular Weight

530.68

AlogP

6.51

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

110.13

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
ChEMBL	CHEMBL2104988
DrugBank	DB12435
FDA SRS	08379P260O
PubChem	9893228
SureChEMBL	SCHEMBL154898
ZINC	ZINC000003796820

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

TIPELUKAST

Structure

Physicochemical Descriptors

Cross References