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Emricasan (IDN-6556)

CAT: 1568-C12937-1gSize: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C12937-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
254750-02-2
Synonyms
PF 03491390, PF-03491390
Target
Caspase
Applications
Apoptosis
Smiles
CC (C (=O) NC (CC (=O) O) C (=O) COC1=C (C (=CC (=C1F) F) F) F) NC (=O) C (=O) NC2=CC=CC=C2C (C) (C) C
Molecular Formula
C26H27F4N3O7
Additionnal Information
Emricasan (IDN-6556, PF 03491390, PF-03491390) is a potent irreversible pan-caspase inhibitor. Emricasan is an inhibitor of Zika virus infection.
Storage Conditions
2 years -80 in solvent

Chemical Information

Emricasan

Emricasan is the first caspase inhibitor tested in human which has received orphan drug status by FDA. It is developed by Pfizer and made in such a way that it protects liver cells from excessive apoptosis.

CAS Number254750-02-2
PubChem CID12000240
IUPAC Name(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Molecular FormulaC26H27F4N3O7
Molecular Weight569.5
XLogP3.6
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity934
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
InChI
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
Chemical Structure
2D Structure
2D structure of Emricasan
CAS: 254750-02-2
CID: 12000240
Formula: C26H27F4N3O7
MW: 569.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.5
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass569.17851286
Monoisotopic Mass569.17851286
Topological Polar Surface Area151 Ų
Heavy Atom Count40
Formal Charge0
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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