EcoDrugPlus


Synonyms	Pimitespib Tas 116 Tas-116
Status
Molecule Category	Free-form
UNII	PLO044MUDZ

Synonyms

Pimitespib

Tas 116

Tas-116

Status

Molecule Category

Free-form

UNII

PLO044MUDZ


InChI Key	NVVPMZUGELHVMH-UHFFFAOYSA-N
Smiles	CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChI	InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)

InChI Key

NVVPMZUGELHVMH-UHFFFAOYSA-N

Smiles

CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21

InChI

InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)

Property Name	Value
Molecular Formula	C25H26N8O
Molecular Weight	454.54
AlogP	3.79
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	109.44
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H26N8O

Molecular Weight

454.54

AlogP

3.79

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

109.44

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

34.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other cytosolic protein	-	69	170	21.3-34.7	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Other cytosolic protein

170

21.3-34.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	69-330	170	21.3-34.7	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

69-330

170

21.3-34.7

Resources	Reference
ChEMBL	CHEMBL3661115
DrugBank	DB14876
FDA SRS	PLO044MUDZ
SureChEMBL	SCHEMBL2694525
ZINC	ZINC000169703510

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

ZINC

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...

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Last update: Monday, 3 November 2025

TAS-116

Structure

Physicochemical Descriptors

Pharmacology

Cross References