EcoDrugPlus


Synonyms	PCO371 Pc-0371 Pco-371 Pco371
Status
Molecule Category	Free-form
UNII	TE53TU0WSQ

Synonyms

PCO371

Pc-0371

Pco-371

Pco371

Status

Molecule Category

Free-form

UNII

TE53TU0WSQ


InChI Key	LDZJFVOUPUFOHX-UHFFFAOYSA-N
Smiles	Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChI	InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

InChI Key

LDZJFVOUPUFOHX-UHFFFAOYSA-N

Smiles

Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O

InChI

InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

Property Name	Value
Molecular Formula	C29H32F3N5O6S
Molecular Weight	635.67
AlogP	3.32
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	137.48
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C29H32F3N5O6S

Molecular Weight

635.67

AlogP

3.32

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

137.48

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	1613373-33-3
ChEMBL	CHEMBL3976807
DrugBank	DB14946
FDA SRS	TE53TU0WSQ
SureChEMBL	SCHEMBL17104864

Resources

Reference

CAS NUMBER

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

PCO-371

Structure

Physicochemical Descriptors

Cross References