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ThrRS-IN-1

CAT: 0931-T61689-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61689-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408626-64-0
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
ThrRS-IN-1 (Compound 30d) is a potent inhibitor of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica (Se ThrRS), exhibiting an IC50 of 1.4 μM and a Kd of 1.36 μM. It uniquely targets both the tRNA Thr and L-threonine binding sites of ThrRS, demonstrating significant antibacterial activities [1].
Smiles
O=C1C=2C(N=CN1C/C=C/CNC([C@H]([C@@H](C)O)N)=O)=CC(Cl)=C(Cl)C2
Molecular Formula
C16H18Cl2N4O3
Molecular Weight
385.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ThrRS-IN-1
CAS Number2408626-64-0
PubChem CID145722457
IUPAC Name(2S,3R)-2-amino-N-[(E)-4-(6,7-dichloro-4-oxoquinazolin-3-yl)but-2-enyl]-3-hydroxybutanamide
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.2
XLogP0.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity557
SMILES
C[C@H]([C@@H](C(=O)NC/C=C/CN1C=NC2=CC(=C(C=C2C1=O)Cl)Cl)N)O
InChI
InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1
InChIKey
YXMAQAPNMNRQQB-XKKUMHBKSA-N
Chemical Structure
2D Structure
2D structure of ThrRS-IN-1
CAS: 2408626-64-0
CID: 145722457
Formula: C16H18Cl2N4O3
MW: 385.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.2
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass384.0755958
Monoisotopic Mass384.0755958
Topological Polar Surface Area108 Ų
Heavy Atom Count25
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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