EcoDrugPlus


Synonyms	Apto-253 LOR-253 LOR-253(FORMER CODE) LT-253(FORMER CODE) Lt-253
Status
Molecule Category	Free-form
UNII	WB59MRW00U

Synonyms

Apto-253

LOR-253

LOR-253(FORMER CODE)

LT-253(FORMER CODE)

Lt-253

Status

Molecule Category

Free-form

UNII

WB59MRW00U


InChI Key	NIRXBXIPHUTNNI-UHFFFAOYSA-N
Smiles	Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChI	InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)

InChI Key

NIRXBXIPHUTNNI-UHFFFAOYSA-N

Smiles

Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1

InChI

InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C22H14FN5
Molecular Weight	367.39
AlogP	5.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.25
Molecular species	NEUTRAL
Aromatic Rings	6.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H14FN5

Molecular Weight

367.39

AlogP

5.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.25

Molecular species

NEUTRAL

Aromatic Rings

6.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL4297261
FDA SRS	WB59MRW00U
PubChem	11960271
SureChEMBL	SCHEMBL10067266
ZINC	ZINC000137222115

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

APTO-253

Structure

Physicochemical Descriptors

Cross References