DS-1001B

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Search structure


Synonyms	DS-1001b Ds-1001b
Status
Molecule Category	Free-form

Structure


InChI Key	UPPAAWQBZQBNIE-USRGLUTNSA-N
Smiles	CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChI	InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H29Cl3FN3O4
Molecular Weight	608.93
AlogP	7.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.33
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	35.0

Pharmacology

Mechanism of Action	Action	Reference
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor	INHIBITOR	Other PubMed

Target Conservation


Protein: Isocitrate dehydrogenase [NADP] cytoplasmic Description: Isocitrate dehydrogenase [NADP] cytoplasmic Organism : Homo sapiens O75874 ENSG00000138413

Cross References

Resources	Reference
ChEMBL	CHEMBL4650282

CONTENTS

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