EcoDrugPlus


Synonyms	Bms 986115 Bms-986115
Status
Molecule Category	Free-form
UNII	LSK1L593UU

Synonyms

Bms 986115

Bms-986115

Status

Molecule Category

Free-form

UNII

LSK1L593UU


InChI Key	SRJNRAQUSAVENA-GSHUGGBRSA-N
Smiles	Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1
InChI	InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1

InChI Key

SRJNRAQUSAVENA-GSHUGGBRSA-N

Smiles

Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1

InChI

InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1

Property Name	Value
Molecular Formula	C26H25F7N4O3
Molecular Weight	574.5
AlogP	4.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	113.65
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C26H25F7N4O3

Molecular Weight

574.5

AlogP

4.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

113.65

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

40.0

Resources	Reference
ChEMBL	CHEMBL3911164
DrugBank	DB13126
FDA SRS	LSK1L593UU
PubChem	73388393
SureChEMBL	SCHEMBL15608290

Resources

Reference

ChEMBL

DrugBank

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BMS-986115

Structure

Physicochemical Descriptors

Cross References