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FG-2101

CAT: 0013-GTR19258492-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258492-02Size:10 mg
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Description
FG-2101 is a selective, orally active non-hydroxamate LpxC inhibitor with an IC50 of approximately 1 nM. It demonstrates exceptional selectivity over other bacterial and human metalloproteases. FG-2101 is useful for studying infections caused by Gram-negative bacteria, including resistant strains.
CAS Number
2919723-66-1
Field of Research
Infectious Disease & Virology
Smiles
[C@@H] (CC1=C (OP (=O) (O) O) C (=O) N=CN1) (CN2CC (C#N) C2) C3=CC=C (C#CC4=CC=C (CN5CCOCC5) C=C4) C=C3
Molecular Formula
C30H32N5O6P
Molecular Weight
589.579
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-4-(3-(3-cyanoazetidin-1-yl)-2-(4-((4-(morpholinomethyl)phenyl)ethynyl)phenyl)propyl)-6-oxo-1,6-dihydropyrimidin-5-yl dihydrogen phosphate
CAS Number2919723-66-1
PubChem CID168181248
IUPAC Name[4-[(2S)-3-(3-cyanoazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-6-oxo-1H-pyrimidin-5-yl] dihydrogen phosphate
Molecular FormulaC30H32N5O6P
Molecular Weight589.6
XLogP-1.4
Topological Polar Surface Area148
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity1180
SMILES
C1COCCN1CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)[C@H](CC4=C(C(=O)NC=N4)OP(=O)(O)O)CN5CC(C5)C#N
InChI
InChI=1S/C30H32N5O6P/c31-16-25-18-35(19-25)20-27(15-28-29(41-42(37,38)39)30(36)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-40-14-12-34/h3-10,21,25,27H,11-15,17-20H2,(H,32,33,36)(H2,37,38,39)/t27-/m1/s1
InChIKey
MTAPQGVXYZUOBV-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-(3-(3-cyanoazetidin-1-yl)-2-(4-((4-(morpholinomethyl)phenyl)ethynyl)phenyl)propyl)-6-oxo-1,6-dihydropyrimidin-5-yl dihydrogen phosphate
CAS: 2919723-66-1
CID: 168181248
Formula: C30H32N5O6P
MW: 589.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.6
XLogP3-1.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass589.20902076
Monoisotopic Mass589.20902076
Topological Polar Surface Area148 Ų
Heavy Atom Count42
Formal Charge0
Complexity1180
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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