GSK 4027 25mg

CAT: 0628-A12531-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A12531-25Size:25 mg

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CAS Number

2079896-25-4

Chemical Information

Gsk4027

a chemical probe of the GCN5 bromodomain; GSK4027 and GSK4028 are the (R,R) and (S,S) isomers, respectively; structure in first source

CAS Number	2079896-25-4
PubChem CID	126961735
IUPAC Name	4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one
Molecular Formula	C17H21BrN4O
Molecular Weight	377.3
XLogP	2.5
Topological Polar Surface Area	47.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	513

SMILES

CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)C3=CC=CC=C3

InChI

InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1

InChIKey

VZAFGXCWAWRULT-UONOGXRCSA-N

Chemical Structure

2D Structure

CAS: 2079896-25-4

CID: 126961735

Formula: C17H21BrN4O

MW: 377.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	377.3
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	376.08987
Monoisotopic Mass	376.08987
Topological Polar Surface Area	47.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes