RIFAPENTINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J04AB05
UNII XJM390A33U
EPA CompTox DTXSID8041115

Structure

InChI Key WDZCUPBHRAEYDL-GZAUEHORSA-N
Smiles CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=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/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H64N4O12
Molecular Weight 877.04
AlogP 5.65
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 220.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 63.0

Pharmacology

Mechanism of Action Action Reference
Bacterial DNA-directed RNA polymerase inhibitor INHIBITOR PubMed PubMed

Related Entries

Cross References

Resources Reference
ChEBI 45304
ChEMBL CHEMBL1660
DrugBank DB01201
FDA SRS XJM390A33U
KEGG C08059
PDB RPT
PubChem 135403821
SureChEMBL SCHEMBL41590
ZINC ZINC000169621228
CONTENTS