EcoDrugPlus


Synonyms	PTI-801 Posenacaftor
Status
Molecule Category	Free-form
UNII	BN5UT8I0T9

Synonyms

PTI-801

Posenacaftor

Status

Molecule Category

Free-form

UNII

BN5UT8I0T9


InChI Key	QUDOHCFOJCNKPK-QGZVFWFLSA-N
Smiles	Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12
InChI	InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1

InChI Key

QUDOHCFOJCNKPK-QGZVFWFLSA-N

Smiles

Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12

InChI

InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1

Property Name	Value
Molecular Formula	C27H27NO5
Molecular Weight	445.52
AlogP	6.16
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	81.79
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H27NO5

Molecular Weight

445.52

AlogP

6.16

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

81.79

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL4594274
FDA SRS	BN5UT8I0T9
SureChEMBL	SCHEMBL18736773

Resources

Reference

ChEMBL

CHEMBL4594274

FDA SRS

BN5UT8I0T9

SureChEMBL

SCHEMBL18736773

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

POSENACAFTOR

Structure

Physicochemical Descriptors

Cross References