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Antituberculosis agent-2

CAT: 0013-GTR19187578-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187578-01Size:25 mg
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Description
Antituberculosis agent-2 (Compound 8d) is a promising small molecule active against both drug-sensitive and multidrug-resistant M. tuberculosis strains, with demonstrated in vitro MIC values. It exhibits favorable metabolic stability in mouse and human microsomes, low cytotoxicity, and acceptable oral bioavailability, supporting its potential for further tuberculosis drug development research.
CAS Number
2411741-01-8
Field of Research
Infectious Disease & Virology
Smiles
C (C1=C2C (OC (=CC2=O) C3=CC=C (O) C=C3) =CC=C1O) N4CCC4
Molecular Formula
C19H17NO4
Molecular Weight
323.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antituberculosis agent-2
CAS Number2411741-01-8
PubChem CID162673208
IUPAC Name5-(azetidin-1-ylmethyl)-6-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular FormulaC19H17NO4
Molecular Weight323.3
XLogP2.4
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity507
SMILES
C1CN(C1)CC2=C(C=CC3=C2C(=O)C=C(O3)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C19H17NO4/c21-13-4-2-12(3-5-13)18-10-16(23)19-14(11-20-8-1-9-20)15(22)6-7-17(19)24-18/h2-7,10,21-22H,1,8-9,11H2
InChIKey
YONQTMXRNDKBLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-2
CAS: 2411741-01-8
CID: 162673208
Formula: C19H17NO4
MW: 323.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.3
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass323.11575802
Monoisotopic Mass323.11575802
Topological Polar Surface Area70 Ų
Heavy Atom Count24
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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