EcoDrugPlus


Synonyms	JNJ-16269110 JNJ16269110 R-256918 R256918 Usistapide
Status
Molecule Category	Free-form
UNII	73YSY3U094

Synonyms

JNJ-16269110

JNJ16269110

R-256918

R256918

Usistapide

Status

Molecule Category

Free-form

UNII

73YSY3U094


InChI Key	WSYALRNYQFNNGP-HKBQPEDESA-N
Smiles	COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChI	InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m0/s1

InChI Key

WSYALRNYQFNNGP-HKBQPEDESA-N

Smiles

COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1

InChI

InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m0/s1

Property Name	Value
Molecular Formula	C34H31F3N2O3
Molecular Weight	572.63
AlogP	7.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	58.64
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H31F3N2O3

Molecular Weight

572.63

AlogP

7.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

58.64

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL2103860
FDA SRS	73YSY3U094
PubChem	56842069
SureChEMBL	SCHEMBL803531
ZINC	ZINC000068199992

Resources

Reference

ChEMBL

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

USISTAPIDE

Structure

Physicochemical Descriptors

Cross References