EcoDrugPlus


Synonyms	Pf-114
Status
Molecule Category	Free-form
UNII	I8C3R768IZ


InChI Key	SLIVDYMORZGPLW-UHFFFAOYSA-N
Smiles	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12
InChI	InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)

Property Name	Value
Molecular Formula	C29H27F3N6O
Molecular Weight	532.57
AlogP	4.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	65.77
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	39.0

Resources	Reference
ChEMBL	CHEMBL4297478
DrugBank	DB15396
FDA SRS	I8C3R768IZ
Guide to Pharmacology	9792
PubChem	71475839
SureChEMBL	SCHEMBL15789568

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

PF-114

Structure

Physicochemical Descriptors

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