EcoDrugPlus


Synonyms	DS-3032 TOSYLATE DS-3032B Ds 3032b Ds-3032b Milademetan tosylate
Status
Molecule Category	Salt-form
UNII	6M27443B0N
Parent Compound:	MILADEMETAN

Synonyms

DS-3032 TOSYLATE

DS-3032B

Ds 3032b

Ds-3032b

Milademetan tosylate

Status

Molecule Category

Salt-form

UNII

6M27443B0N

Parent Compound:

MILADEMETAN


InChI Key	NHIUKVHKLJSJEA-LINJWFRASA-N
Smiles	CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C30H34Cl2FN5O4.C7H8O3S/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10)/t16-,20+,21+,23-,30-;/m1./s1

InChI Key

NHIUKVHKLJSJEA-LINJWFRASA-N

Smiles

CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1

InChI

InChI=1S/C30H34Cl2FN5O4.C7H8O3S/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10)/t16-,20+,21+,23-,30-;/m1./s1

Property Name	Value
Molecular Formula	C37H42Cl2FN5O7S
Molecular Weight	790.74
AlogP	3.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	135.44
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C37H42Cl2FN5O7S

Molecular Weight

790.74

AlogP

3.96

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

135.44

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL4297374
FDA SRS	6M27443B0N
PubChem	89051543
SureChEMBL	SCHEMBL13276006

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...

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Last update: Monday, 3 November 2025

MILADEMETAN TOSYLATE

Structure

Physicochemical Descriptors

Cross References