EcoDrugPlus


Synonyms	DX-8951F Exatecan mesilate dihydrate Exatecan mesilate hydrate Exatecan mesylate Exatecan methanesulfonate dihydrate
Status
Molecule Category	Salt-form
UNII	D2VJ1CC26Q

Synonyms

DX-8951F

Exatecan mesilate dihydrate

Exatecan mesilate hydrate

Exatecan mesylate

Exatecan methanesulfonate dihydrate

Status

Molecule Category

Salt-form

UNII

D2VJ1CC26Q


InChI Key	FXQZOHBMBQTBMJ-MWPGLPCQSA-N
Smiles	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O
InChI	InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1

InChI Key

FXQZOHBMBQTBMJ-MWPGLPCQSA-N

Smiles

CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O

InChI

InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1

Property Name	Value
Molecular Formula	C25H30FN3O9S
Molecular Weight	567.59
AlogP	2.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	107.44
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H30FN3O9S

Molecular Weight

567.59

AlogP

2.47

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

107.44

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

32.0

Resources	Reference
ChEBI	31587
ChEMBL	CHEMBL3989759
FDA SRS	D2VJ1CC26Q
PubChem	151114
SureChEMBL	SCHEMBL4422967

Resources

Reference

ChEBI

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

EXATECAN MESYLATE

Structure

Physicochemical Descriptors

Cross References