Products for Research Use Only
RegisterLogin

DprE1-IN-9

CAT: 0013-GTR19230845-02Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0013-GTR19230845-02Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
DprE1-IN-9 (B18) is a potent, reversible DprE1 inhibitor with broad-spectrum antimycobacterial activity. It is effective against laboratory strains (H37Ra, H37Rv) and drug-resistant clinical isolates (MDR/XDR-TB) in vitro, making it a valuable chemical probe for tuberculosis drug discovery research.
CAS Number
2906099-98-5
Field of Research
Infectious Disease & Virology
Smiles
C (N1C=2C (=C (C (NCC (F) (F) F) =O) C=C (C2) C3CC3) OCC1) C=4C (C) =NC (C) =C (C) N4
Molecular Formula
C22H25F3N4O2
Molecular Weight
434.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DprE1-IN-9
CAS Number2906099-98-5
PubChem CID168679884
IUPAC Name6-cyclopropyl-N-(2,2,2-trifluoroethyl)-4-[(3,5,6-trimethylpyrazin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
Molecular FormulaC22H25F3N4O2
Molecular Weight434.5
XLogP3.7
Topological Polar Surface Area67.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity645
SMILES
CC1=C(N=C(C(=N1)C)CN2CCOC3=C(C=C(C=C32)C4CC4)C(=O)NCC(F)(F)F)C
InChI
InChI=1S/C22H25F3N4O2/c1-12-13(2)28-18(14(3)27-12)10-29-6-7-31-20-17(21(30)26-11-22(23,24)25)8-16(9-19(20)29)15-4-5-15/h8-9,15H,4-7,10-11H2,1-3H3,(H,26,30)
InChIKey
HUQTWGBRMNYWHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DprE1-IN-9
CAS: 2906099-98-5
CID: 168679884
Formula: C22H25F3N4O2
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass434.19296054
Monoisotopic Mass434.19296054
Topological Polar Surface Area67.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity645
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

Related Products

CatalogName
GTR19186466-01DprE1-IN-4
GTR19273809-01DprE1-IN-14
GTR19162976-01DprE1-IN-25
GTR19238620-01DprE1-IN-11
GTR19233920-01DprE1-IN-10
GTR19230540-01DprE1-IN-5
GTR19230539-01DprE1-IN-6
GTR19230538-01DprE1-IN-7
GTR19197739-01DprE1-IN-377790
GTR19185847-01DprE1-IN-1

Alternative Products

CatalogName
MBS5820544DprE1-IN-9
BA1252-100DprE1-IN-1
BA1451-25DprE1-IN-2
HY-173071DprE1-IN-13
HY-155510DprE1-IN-5
MBS5821103DprE1-IN-6
HY-179383DprE1-IN-14
T88292-01DprE1-IN-10
T79442-01DprE1-IN-7
MBS5776924DprE1-IN-377790

Popular Products