EcoDrugPlus


Synonyms	BMS-180291-02 Ifetroban sodium
Status
Molecule Category	Salt-form
UNII	48IJA0E92C
Parent Compound:	IFETROBAN

Synonyms

BMS-180291-02

Ifetroban sodium

Status

Molecule Category

Salt-form

UNII

48IJA0E92C

Parent Compound:

IFETROBAN


InChI Key	WOHSQDNIXPEQAE-QBKVZTCDSA-M
Smiles	CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1.[Na+]
InChI	InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1

InChI Key

WOHSQDNIXPEQAE-QBKVZTCDSA-M

Smiles

CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1.[Na+]

InChI

InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1

Property Name	Value
Molecular Formula	C25H31N2NaO5
Molecular Weight	462.52
AlogP	4.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	101.66
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H31N2NaO5

Molecular Weight

462.52

AlogP

4.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

101.66

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL3301674
FDA SRS	48IJA0E92C
PubChem	23663994
SureChEMBL	SCHEMBL3253650

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

IFETROBAN SODIUM

Structure

Physicochemical Descriptors

Cross References