RIFABUTIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J04AB04
UNII 1W306TDA6S
EPA CompTox DTXSID0033960

Structure

InChI Key ATEBXHFBFRCZMA-VXTBVIBXSA-N
Smiles CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O
InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H62N4O11
Molecular Weight 847.02
AlogP 4.62
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 205.55
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 61.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Bacterial DNA-directed RNA polymerase inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium leprae
- - - - 84-96

Cross References

Resources Reference
ChEBI 45367
ChEMBL CHEMBL444633
DrugBank DB00615
DrugCentral 2376
FDA SRS 1W306TDA6S
KEGG C07235
PDB RBT
PharmGKB PA451249
PubChem 6323490
SureChEMBL SCHEMBL36043
ZINC ZINC000169621215
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