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BRD-4592

CAT: 0013-GTR19259046-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259046-01Size:50 mg
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Description
BRD-4592 is an allosteric inhibitor targeting tryptophan synthase (TrpAB) of Mycobacterium tuberculosis. It binds at the α-β subunit interface of TrpAB, with an IC50 of 70.9 nM for the α subunit and 22.6 nM for the β subunit.
CAS Number
2119598-24-0
Field of Research
Infectious Disease & Virology
Smiles
C (#N) [C@H]1[C@@H] ([C@H] (CO) N1) C2=CC=C (C=C2) C3=C (F) C=CC=C3
Molecular Formula
C17H15FN2O
Molecular Weight
282.312
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Brd-4592

a tryptophan synthase inhibitor with antitubercular activity; structure in first source

CAS Number2119598-24-0
PubChem CID54650477
IUPAC Name(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
Molecular FormulaC17H15FN2O
Molecular Weight282.31
XLogP2.2
Topological Polar Surface Area56.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity399
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F
InChI
InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKey
RECLLIAWOQFAMC-ULQDDVLXSA-N
Chemical Structure
2D Structure
2D structure of Brd-4592
CAS: 2119598-24-0
CID: 54650477
Formula: C17H15FN2O
MW: 282.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.31
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass282.11684127
Monoisotopic Mass282.11684127
Topological Polar Surface Area56.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity399
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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