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DprE1-IN-4

CAT: 0013-GTR19186466-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186466-02Size:50 mg
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Description
DprE1-IN-4 is a potent, non-covalent DprE1 inhibitor with an IC50 of 0.90 μg/mL. It demonstrates favorable pharmacokinetics and exhibits significant bactericidal activity in a murine acute tuberculosis model, supporting its use in antimycobacterial research.
CAS Number
2419160-96-4
Field of Research
Infectious Disease & Virology
Smiles
C (NC (OC) =O) (=O) C1=C (NC (=O) C2=CC=C (C (=O) N3CCCCC3) C=C2) SC=C1
Molecular Formula
C20H21N3O5S
Molecular Weight
415.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DprE1-IN-4
CAS Number2419160-96-4
PubChem CID162642596
IUPAC Namemethyl N-[2-[[4-(piperidine-1-carbonyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
Molecular FormulaC20H21N3O5S
Molecular Weight415.5
XLogP3.1
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity630
SMILES
COC(=O)NC(=O)C1=C(SC=C1)NC(=O)C2=CC=C(C=C2)C(=O)N3CCCCC3
InChI
InChI=1S/C20H21N3O5S/c1-28-20(27)22-17(25)15-9-12-29-18(15)21-16(24)13-5-7-14(8-6-13)19(26)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11H2,1H3,(H,21,24)(H,22,25,27)
InChIKey
HBXACXQRFJZTFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DprE1-IN-4
CAS: 2419160-96-4
CID: 162642596
Formula: C20H21N3O5S
MW: 415.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass415.12019195
Monoisotopic Mass415.12019195
Topological Polar Surface Area133 Ų
Heavy Atom Count29
Formal Charge0
Complexity630
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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