safusidenib   Click here for help

GtoPdb Ligand ID: 11884

Synonyms: DS-1001B
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for safusidenib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as an antineoplastic agent. Chemical SMILES match this structure to the mutant IDH1 inhibitor DS-1001b (Daiichi Sankyo) [1-2], which is a Phase 2 clinical candidate. DS-1001b is orally bioavaliable and is able to cross the blood-brain-barrier.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 85.33
Molecular weight 534.03
XLogP 6.53
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)/C=C/c1cccc2c1c(C)cn2C(=O)c1c(noc1C(F)(C)C)c1c(Cl)cc(cc1Cl)Cl
Isomeric SMILES FC(C)(C)c1c(c(no1)c1c(cc(cc1Cl)Cl)Cl)C(=O)n1cc(c2c(cccc12)/C=C/C(=O)O)C
InChI InChI=1S/C25H18Cl3FN2O4/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/h4-11H,1-3H3,(H,32,33)/b8-7+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
International Nonproprietary Names Click here for help
INN number INN
11941 safusidenib
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Database Links Click here for help
CAS Registry No. 1898206-17-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL4651002
GtoPdb PubChem SID 461663440
PubChem CID 130306983
RCSB PDB Ligand 7SU, 7SU
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UniChem Compound Search for chemical match using the InChIKey BOOMBLZEOHXPPX-BQYQJAHWSA-N
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