EcoDrugPlus


Synonyms	Bmi1 inhibitor ptc596 PTC 596 PTC-596 PTC596 Ptc-596 Ptc596 Unesbulin
Status
Molecule Category	Free-form
UNII	Z4HZ70S62Q

Synonyms

Bmi1 inhibitor ptc596

PTC 596

PTC-596

PTC596

Ptc-596

Ptc596

Unesbulin

Status

Molecule Category

Free-form

UNII

Z4HZ70S62Q


InChI Key	TWLWOOPCEXYVBE-UHFFFAOYSA-N
Smiles	Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChI	InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)

InChI Key

TWLWOOPCEXYVBE-UHFFFAOYSA-N

Smiles

Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1

InChI

InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)

Property Name	Value
Molecular Formula	C19H13F5N6
Molecular Weight	420.35
AlogP	4.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	81.65
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H13F5N6

Molecular Weight

420.35

AlogP

4.75

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

81.65

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL4594353
FDA SRS	Z4HZ70S62Q
SureChEMBL	SCHEMBL15741319

Resources

Reference

ChEMBL

CHEMBL4594353

FDA SRS

Z4HZ70S62Q

SureChEMBL

SCHEMBL15741319

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

UNESBULIN

Structure

Physicochemical Descriptors

Cross References