EcoDrugPlus


Synonyms	Tilpisertib
Status
Molecule Category	Free-form
UNII	A8Y5K4G762

Synonyms

Tilpisertib

Status

Molecule Category

Free-form

UNII

A8Y5K4G762


InChI Key	VFGSKBLZRDRHOI-ZAGPDIDGSA-N
Smiles	Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O
InChI	InChI=1S/C33H33ClN8O/c1-32(2,3)18-37-28-20(15-35)16-36-29-25(28)10-21(11-26(29)34)38-30(27-17-42(40-39-27)33-12-19(13-33)14-33)23-6-5-7-24-22(23)8-9-41(4)31(24)43/h5-11,16-17,19,30,38H,12-14,18H2,1-4H3,(H,36,37)/t19?,30-,33?/m0/s1

InChI Key

VFGSKBLZRDRHOI-ZAGPDIDGSA-N

Smiles

Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O

InChI

InChI=1S/C33H33ClN8O/c1-32(2,3)18-37-28-20(15-35)16-36-29-25(28)10-21(11-26(29)34)38-30(27-17-42(40-39-27)33-12-19(13-33)14-33)23-6-5-7-24-22(23)8-9-41(4)31(24)43/h5-11,16-17,19,30,38H,12-14,18H2,1-4H3,(H,36,37)/t19?,30-,33?/m0/s1

Property Name	Value
Molecular Formula	C33H33ClN8O
Molecular Weight	593.13
AlogP	6.37
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	113.45
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H33ClN8O

Molecular Weight

593.13

AlogP

6.37

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

113.45

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

43.0

Resources	Reference
ChEMBL	CHEMBL4802154
FDA SRS	A8Y5K4G762

Resources

Reference

ChEMBL

CHEMBL4802154

FDA SRS

A8Y5K4G762

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

TILPISERTIB

Structure

Physicochemical Descriptors

Cross References