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Chemistry

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Also known as: Schembl23846781, Ab521, Ex-a9762, Hy-159644, 2709069-30-5

Molecular Formula

C₂₁H₁₇F₄NO₃S

Molecular Weight

439.4 g/mol

InChI Key

KHBHHNNBNHHGPE-QCCZFBHPSA-N

Casdatifan is an orally bioavailable allosteric inhibitor of hypoxia inducible factor (HIF)-2alpha, with potential antineoplastic activity. Upon oral administration, casdatifan targets and allosterically binds to a hydrophobic pocket on HIF-2alpha leading to a confirmational change that prevents HIF-2alpha heterodimerization with HIF-1beta and binding to the hypoxia response element (HRE) binding site on DNA. This results in decreased transcription and expression of HIF-2alpha downstream target genes, many of which regulate tumor cell growth and survival. Blocking HIF-2alpha reduces the proliferation of HIF-2alpha-expressing tumor cells. HIF-2alpha, a heterodimeric transcription factor overexpressed under hypoxic conditions in many cancer cell types, promotes proliferation, progression and metastasis of tumors.

1 2D Structure

Casdatifan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R,6S,8R)-3,5,6-trifluoro-8-[(1S,2R)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

2.1.2 InChI

InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12-,15+,16-,20-,21-/m1/s1

2.1.3 InChI Key

KHBHHNNBNHHGPE-QCCZFBHPSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl23846781

2. Ab521

3. Ex-a9762

4. Hy-159644

5. 2709069-30-5

2.3 Create Date

2021-11-10

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₇F₄NO₃S
Molecular Weight	439.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	86.5
Heavy Atom Count	30
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1