Description
DprE1-IN-4 is a potent and orally active noncovalent DprE1 inhibitor with an IC50 of 0.90 μg/mL. DprE1-IN-4 exhibits potent in vitro activity against M. tuberculosis H37Rv and drug-resistant tuberculosis strain with MIC values of 0.12 μg/mL and 0.24 μg/mL, respectively. DprE1-IN-4 displays acceptable pharmacokinetic property and shows significant bactericidal activity in an acute mouse model of tuberculosis.
Product information
CAS Number: 2419160-96-4
Molecular Weight: 415.46
Formula: C20H21N3O5S
Chemical Name: methyl N-{2-[4-(piperidine-1-carbonyl)benzamido]thiophene-3-carbonyl}carbamate
Smiles: COC(=O)NC(=O)C1C=CSC=1NC(=O)C1C=CC(=CC=1)C(=O)N1CCCCC1
InChiKey: HBXACXQRFJZTFF-UHFFFAOYSA-N
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)
Technical Data
Appearance: Solid Power
Purity: ≥98% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis
Storage Condition: Dry, dark and -20 oC for 1 year or refer to the Certificate of Analysis.
Shelf Life: ≥12 months if stored properly.
Stock Solution Storage: 0 - 4 oC for 1 month or refer to the Certificate of Analysis.
Drug Formulation: To be determined
HS Tariff Code: 382200
How to use
In Vitro:
DprE1-IN-4 displays potent activity against M. tuberculosis, it is against isolated clinical strains H37Rv, 13946a, 14862b and PBTZ169-resistant strain with MIC values of 0.12 μg/mL, 0.24 μg/mL, 0.24 μg/mL and 0.48 μg/mL, respectively. DprE1-IN-4 (0.76-16 μg/mL) shows a decrease in potency against only DprE1-overexpressing strains but not against DprE2-overexpressing and wild-type strains. The IC50 value is 0.9±0.2 μg/mL for DprE1.
In Vivo:
DprE1-IN-4 exhibits acceptable pharmacokinetic property after p.o. and i.v., DprE1-IN-4 (oral administration, 50 mg/kg) exhibits high plasma exposure ((AUC)0-∞=657 ng·h/mL) and high maximum plasma concentration (Cmax=486 ng/mL). It exhibits oral bioavailability (F=7.9%) and is deemed worthy of further evaluation in in vivo efficacy studies. DprE1-IN-4 (oral gavage; 100 mg/kg; once daily; 3 weeks) showed potent in vivo activity, reducing the bacterial burden in the lungs by 2.02 log10 CFU compared with the untreated control group.
Products are for research use only. Not for human use.
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