RIFAMYCIN

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A07AA13
UNII: DU69T8ZZPA

Structure
InChI Key HJYYPODYNSCCOU-ODRIEIDWSA-N
Smile CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(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/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H47NO12
Molecular Weight 697.78
AlogP 4.75
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 201.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 50.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 6300-9500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Diarrhea 3 D003967 ClinicalTrials
Irritable Bowel Syndrome 2 D043183 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 6998-60-3
ChEBI 29673
ChEMBL CHEMBL437765
DrugBank DB11753
DrugCentral 4817
EPA CompTox DTXSID1032014
FDA SRS DU69T8ZZPA
Guide to Pharmacology 4570
KEGG C12044
PubChem 6324616
SureChEMBL SCHEMBL151824
ZINC ZINC000169633673
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