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RAD51-IN-2 10mg

CAT: 0628-A19570-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19570-10Size:10 mg
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CAS Number
2301085-04-9

Chemical Information

Emzadirib

Emzadirib is an orally bioavailable inhibitor of the DNA damage repair protein RAD51, with potential antineoplastic and sensitizing activities. Upon oral administration, emzadirib targets, binds to and inhibits the activity of RAD51. This prevents RAD51-mediated DNA damage repair in susceptible tumor cells and induces tumor cell apoptosis. RAD51, the central protein involved in homologous repair (HR) of DNA double-strand breaks (DSBs), is overexpressed in many tumor cell types.

CAS Number2301085-04-9
PubChem CID137542570
IUPAC Namepropan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
Molecular FormulaC27H40N4O6S2
Molecular Weight580.8
XLogP4.8
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity926
SMILES
CC(C)OC(=O)NC1CCC(CC1)C2=NC=C(S2)C3=C(C=C(C=C3)NC(=O)OC(C)C)S(=O)(=O)NC(C)(C)C
InChI
InChI=1S/C27H40N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33)
InChIKey
OVXFEICGTUUFPE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emzadirib
CAS: 2301085-04-9
CID: 137542570
Formula: C27H40N4O6S2
MW: 580.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.8
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass580.23892736
Monoisotopic Mass580.23892736
Topological Polar Surface Area172 Ų
Heavy Atom Count39
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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