EcoDrugPlus


Synonyms	EMD 1036950 EMD-1036950 MSC-1936369B MSC1936369B Msc1936369b Pimasertib hydrochloride
Status
Molecule Category	Salt-form
UNII	6GS1ULF5HV
EPA CompTox	DTXSID60154058

Synonyms

EMD 1036950

EMD-1036950

MSC-1936369B

MSC1936369B

Msc1936369b

Pimasertib hydrochloride

Status

Molecule Category

Salt-form

UNII

6GS1ULF5HV

EPA CompTox

DTXSID60154058


InChI Key	HIEXZUXKTABHCP-PPHPATTJSA-N
Smiles	Cl.O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChI	InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1

InChI Key

HIEXZUXKTABHCP-PPHPATTJSA-N

Smiles

Cl.O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F

InChI

InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1

Property Name	Value
Molecular Formula	C15H16ClFIN3O3
Molecular Weight	467.67
AlogP	1.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	94.48
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H16ClFIN3O3

Molecular Weight

467.67

AlogP

1.65

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

94.48

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
ChEMBL	CHEMBL4297676
FDA SRS	6GS1ULF5HV
PubChem	52918382
SureChEMBL	SCHEMBL18260054

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

PIMASERTIB HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References