OMADACYCLINE

Search structure
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01AA15
UNII: 090IP5RV8F

Structure
InChI Key JEECQCWWSTZDCK-IQZGDKDPSA-N
Smile CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChI
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N4O7
Molecular Weight 556.66
AlogP 1.32
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 176.66
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 40.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pneumonia, Bacterial 3 D018410 ClinicalTrials
Urinary Tract Infections 2 D014552 ClinicalTrials
Pyelonephritis 2 D011704 ClinicalTrials
Pneumonia 1 D011014 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 389139-89-3
ChEMBL CHEMBL1689772
DrugBank DB12455
DrugCentral 5299
FDA SRS 090IP5RV8F
Guide to Pharmacology 10839
PubChem 54697325
SureChEMBL SCHEMBL1525961
ZINC ZINC000004836283
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