Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J04AK06
UNII: 8OOT6M1PC7

Structure

InChI Key XDAOLTSRNUSPPH-XMMPIXPASA-N
Smile C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChI
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25F3N4O6
Molecular Weight 534.49
AlogP 4.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 101.12
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Mycobacterium tuberculosis H37Rv inhibitor Other PMC PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Tuberculosis 4 D014376 ClinicalTrials
Tuberculosis, Pulmonary 2 D014397 ClinicalTrials
Tuberculosis, Multidrug-Resistant 2 D018088 ClinicalTrials
Tuberculosis, Multidrug-Resistant 2 D018088 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 681492-22-8
ChEBI 134742
ChEMBL CHEMBL218650
DrugBank DB11637
DrugCentral 4819
EPA CompTox DTXSID60218326
FDA SRS 8OOT6M1PC7
PubChem 6480466
SureChEMBL SCHEMBL57791
ZINC ZINC000043100810