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BRCA1-IN-2

CAT: 1410-M32817-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M32817-02Size:2 mg
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Description
BRCA1-IN-2 is a cell membrane-crossing BRCA1 protein-protein interaction (PPI) inhibitor with antitumor activity that acts by disrupting the interaction of BRCA1 (BRCT) 2 with proteins.
CAS Number
1622262-55-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
544.54
Molecular Formula
C26H33N4O7P
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Brca1-IN-2
CAS Number1622262-55-8
PubChem CID102369451
IUPAC Name[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-oxo-3-[[2-oxo-2-(4-phenylbutylamino)ethyl]amino]propyl] dihydrogen phosphate
Molecular FormulaC26H33N4O7P
Molecular Weight544.5
XLogP1.2
Topological Polar Surface Area170
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count38
Formal Charge0
Complexity817
SMILES
C1=CC=C(C=C1)CCCCNC(=O)CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C26H33N4O7P/c31-24(14-13-20-16-28-22-12-5-4-11-21(20)22)30-23(18-37-38(34,35)36)26(33)29-17-25(32)27-15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,16,23,28H,6-7,10,13-15,17-18H2,(H,27,32)(H,29,33)(H,30,31)(H2,34,35,36)/t23-/m0/s1
InChIKey
TYEYIJQDNULZJQ-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Brca1-IN-2
CAS: 1622262-55-8
CID: 102369451
Formula: C26H33N4O7P
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP31.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass544.20868640
Monoisotopic Mass544.20868640
Topological Polar Surface Area170 Ų
Heavy Atom Count38
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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A20464-25BRCA1-IN-2 25mg
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