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DQn-1

CAT: 0013-GTR19230644-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230644-02Size:5 mg
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Description
DQN-1 is a potent antifolate compound with significant antitubercular activity, exhibiting an MIC90 of 0.03 μM against Mycobacterium tuberculosis. It acts as a potent inhibitor of both Mtb and human DHFR enzymes, with IC50 values in the low nanomolar range. This inhibitor is a valuable tool for investigating folate metabolism in tuberculosis research, including in vitro enzyme inhibition and whole-cell antibacterial studies.
CAS Number
57343-54-1
Field of Research
Infectious Disease & Virology
Smiles
ClC=1C2=C (C=CC1CNC3=CC=C (C (O) =O) C=C3) N=C (N) N=C2N
Molecular Formula
C16H14ClN5O2
Molecular Weight
343.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid
CAS Number57343-54-1
PubChem CID14560075
IUPAC Name4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77
XLogP2.5
Topological Polar Surface Area127
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity446
SMILES
C1=CC(=CC=C1C(=O)O)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl
InChI
InChI=1S/C16H14ClN5O2/c17-13-9(3-6-11-12(13)14(18)22-16(19)21-11)7-20-10-4-1-8(2-5-10)15(23)24/h1-6,20H,7H2,(H,23,24)(H4,18,19,21,22)
InChIKey
OARHSEZBVKKLFI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid
CAS: 57343-54-1
CID: 14560075
Formula: C16H14ClN5O2
MW: 343.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.77
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass343.0836024
Monoisotopic Mass343.0836024
Topological Polar Surface Area127 Ų
Heavy Atom Count24
Formal Charge0
Complexity446
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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