Safusidenib

CAT: 0957-E6534-100mgSize: 100 mgDry Ice: NoHazardous: No

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CAT#:0957-E6534-100mgSize:100 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 Number	1898206-17-1
PubChem CID	130306983
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 Formula	C25H18Cl3FN2O4
Molecular Weight	535.8
XLogP	6.6
Topological Polar Surface Area	85.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	834

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

CAS: 1898206-17-1

CID: 130306983

Formula: C25H18Cl3FN2O4

MW: 535.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	535.8
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	534.031618
Monoisotopic Mass	534.031618
Topological Polar Surface Area	85.3 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T63778-01	Safusidenib

Safusidenib

Chemical Information

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