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PACMA 31

CAT: 1410-M28353-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M28353-07Size:100 mg
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Description
PACMA 31 is an irreversible and covalent inhibitor of protein disulfide isomerase (PDI) with an IC50 of 10 μM. PACMA 31 significantly suppresses ovarian tumor growth and exhibits tumor targeting ability.
CAS Number
1401089-31-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
430.47
Molecular Formula
C21H22N2O6S
Notes
Research use only, not for human use.
Receptor
P-gp

Chemical Information

ethyl 2-((2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl)amino)acetate
CAS Number1401089-31-3
PubChem CID66555902
IUPAC Nameethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate
Molecular FormulaC21H22N2O6S
Molecular Weight430.5
XLogP2.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity663
SMILES
CCOC(=O)CNC(=O)C(C1=CC=CS1)N(C2=C(C=C(C=C2)OC)OC)C(=O)C#C
InChI
InChI=1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26)
InChIKey
AHOOZADJPNUFOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ethyl 2-((2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl)amino)acetate
CAS: 1401089-31-3
CID: 66555902
Formula: C21H22N2O6S
MW: 430.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass430.11985760
Monoisotopic Mass430.11985760
Topological Polar Surface Area122 Ų
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C8502-1PACMA 31
HY-100433RPACMA 31 (Standard)

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