RIFALAZIL

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Synonyms
Status
Molecule Category Free-form
UNII S1976TE8QK

Structure

InChI Key UEFHFKKWYKVLDC-HTQYORAHSA-N
Smiles CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChI
InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H64N4O13
Molecular Weight 941.09
AlogP 6.43
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 230.66
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 68.0

Pharmacology

Mechanism of Action Action Reference
DNA-directed RNA polymerase inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis
- 11.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL236297
DrugBank DB04934
FDA SRS S1976TE8QK
SureChEMBL SCHEMBL76007
ZINC ZINC000169677007
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