EcoDrugPlus


Synonyms	Nesolicaftor Nesolicitor PTI-428 Pti-428
Status
Molecule Category	Free-form
UNII	T2U4ZA62U4

Synonyms

Nesolicaftor

Nesolicitor

PTI-428

Pti-428

Status

Molecule Category

Free-form

UNII

T2U4ZA62U4


InChI Key	XPEHHUISIBFLHX-RAIGVLPGSA-N
Smiles	C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1
InChI	InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1

InChI Key

XPEHHUISIBFLHX-RAIGVLPGSA-N

Smiles

C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1

InChI

InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1

Property Name	Value
Molecular Formula	C18H18N4O4
Molecular Weight	354.37
AlogP	2.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	114.28
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H18N4O4

Molecular Weight

354.37

AlogP

2.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

114.28

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL4297479
DrugBank	DB15239
FDA SRS	T2U4ZA62U4
SureChEMBL	SCHEMBL17874059

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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

NESOLICAFTOR

Structure

Physicochemical Descriptors

Cross References