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Safusidenib

CAT: 0957-E6534-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E6534-5mgSize:5 mg
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CAS Number
1898206-17-1
Synonyms
AB-291; DS-1001
Smiles
O=C (N1C2=CC=CC (/C=C/C (O) =O) =C2C (C) =C1) C3=C (C (C) (F) C) ON=C3C4=C (C=C (C=C4Cl) Cl) Cl
Molecular Formula
C25H18Cl3FN2O4
Additionnal Information
Safusidenib (AB-291; DS-1001) is an orally bioavailable, selective inhibitor of mutant IDH1. It demonstrates potent inhibition against mutant IDH1 while showing minimal activity against the wild-type enzyme. The compound exhibits antitumor effects in chondrosarcoma models. In vitro assays without preincubation, safusidenib inhibits IDH1R132H and IDH1R132C with IC50 values of 15 nM and 130 nM, respectively.

Chemical Information

Safusidenib

Safusidenib is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1; IDH-1; IDH1 [NADP+] soluble) mutant forms, including substitution mutations at the arginine in position 132, IDH1(R132) (IDH1-R132), with potential antineoplastic activity. Upon oral administration, safusidenib specifically binds to and inhibits certain mutant forms of IDH1, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH1 mutations. IDH1(R132) mutations are highly expressed in certain malignancies, including gliomas; they initiate and drive cancer growth by both blocking cell differentiation and catalyzing the formation of 2HG. Safusidenib minimally targets and affects wild-type IDH1, which is expressed in normal, healthy cells.

CAS Number1898206-17-1
PubChem CID130306983
IUPAC Name(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
Molecular FormulaC25H18Cl3FN2O4
Molecular Weight535.8
XLogP6.6
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity834
SMILES
CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F
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+
InChIKey
BOOMBLZEOHXPPX-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of Safusidenib
CAS: 1898206-17-1
CID: 130306983
Formula: C25H18Cl3FN2O4
MW: 535.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.8
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass534.031618
Monoisotopic Mass534.031618
Topological Polar Surface Area85.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T63778-01Safusidenib

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