NOVOBIOCIN

Search structure
Synonyms:
Status: Approved (1964)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 17EC19951N

Structure
InChI Key YJQPYGGHQPGBLI-KGSXXDOSSA-N
Smile CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChI
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36N2O11
Molecular Weight 612.63
AlogP 3.63
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 200.01
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -1.87-0.0439
Enzyme Isomerase
- 0.65-125 7-28 10 14.4-76.8
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - 167000 75
Enzyme Transferase
- 24000-92300 - - 6.53
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -65.57-0.77
Other cytosolic protein
700000 350000-414000 490000 - -
Secreted protein
- - 12000 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 58.1
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 25000-104000 - - -
Unclassified protein
15.21-15.21 14200 17400 19300 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteomyelitis 1 D010019 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 28368
ChEMBL CHEMBL36506
DrugBank DB01051
DrugCentral 1974
EPA CompTox DTXSID3041083
FDA SRS 17EC19951N
Human Metabolome Database HMDB15185
KEGG C05080
PDB NOV
PubChem 54675769
SureChEMBL SCHEMBL24805
ZINC ZINC000014879999
CONTENTS