EcoDrugPlus


Synonyms	Valemetostat tosylate
Status
Molecule Category	Salt-form
UNII	6N79I7X5II

Synonyms

Valemetostat tosylate

Status

Molecule Category

Salt-form

UNII

6N79I7X5II


InChI Key	JSBKGJUYSLVFPF-WJQUPPJOSA-N
Smiles	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1

InChI Key

JSBKGJUYSLVFPF-WJQUPPJOSA-N

Smiles

Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1

InChI

InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1

Property Name	Value
Molecular Formula	C33H42ClN3O7S
Molecular Weight	660.23
AlogP	4.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	83.66
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C33H42ClN3O7S

Molecular Weight

660.23

AlogP

4.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

83.66

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL4594405
FDA SRS	6N79I7X5II
SureChEMBL	SCHEMBL18393873

Resources

Reference

ChEMBL

CHEMBL4594405

FDA SRS

6N79I7X5II

SureChEMBL

SCHEMBL18393873

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

VALEMETOSTAT TOSYLATE

Structure

Physicochemical Descriptors

Cross References