Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | C43H45ClN4O6.2CH4O3S |
| Molecular Weight | 941.505 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
CS(O)(=O)=O.CS(O)(=O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N(C)[C@@H](CC2=CC=C(Cl)C=C2)C(=O)N(CC3=CC=CC=C3)C(CCC4=CC=NC=C4)CCC5=CC=NC=C5
InChI
InChIKey=LXIAWDJOQUWVQS-SHRURHRBSA-N
InChI=1S/C43H45ClN4O6.2CH4O3S/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31;2*1-5(2,3)4/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3;2*1H3,(H,2,3,4)/t37-;;/m0../s1
| Molecular Formula | CH4O3S |
| Molecular Weight | 96.106 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | C43H45ClN4O6 |
| Molecular Weight | 749.294 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
Timcodar (also known as VX-853) is a benzenepropanamide derivative patented by Vertex Pharmaceuticals Incorporated as an efflux pump inhibitor for the treatment of multi-drug resistant bacterial infection. Timcodar potentiates the activity of ethidium bromide (EtBr), a model efflux substrate, against three clinically significant gram-positive pathogens: Staphylococcus aureus, Enterococcus faecalis, and Streptococcus pneumoniae. Timcodar weakly inhibits M. tuberculosis growth in broth culture but shows a 10-fold increase in the growth inhibition of M. Tuberculosis cultured in host macrophage cells and demonstrated synergy with rifampin, moxifloxacin, and bedaquiline. In a mouse model of tuberculosis lung infection, timcodar reduces the likelihood of a relapse infection and potentiates the efficacies of rifampin and isoniazid. Timcodar in combination with Doxorubicin was studied in phase 1/2 clinical trials in patients with solid tumors, but no results have been published.
Approval Year
Sample Use Guides
In Vivo Use Guide
Sources: https://clinicaltrials.gov/ct2/show/NCT00004030
orally every 8 hours on days 1-3, treatment repeats every 3 weeks
Route of Administration:
Oral
| Substance Class |
Chemical
Created
by
admin
on
Edited
Mon Mar 31 18:32:13 GMT 2025
by
admin
on
Mon Mar 31 18:32:13 GMT 2025
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| Record UNII |
44277I316G
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| Record Status |
Validated (UNII)
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Official Name | English | ||
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Preferred Name | English | ||
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Code | English |
| Classification Tree | Code System | Code | ||
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NCI_THESAURUS |
C1744
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JJ-28
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9811663
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DTXSID50171411
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183313-30-6
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CHEMBL2059028
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300000055361
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44277I316G
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C2443
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C494139
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PARENT -> SALT/SOLVATE |
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ACTIVE MOIETY |