NEBENTAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: IJ670B0H4A

Structure
InChI Key LONWRQOYFPYMQD-DTQAZKPQSA-N
Smile COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC
InChI
InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N5O5S
Molecular Weight 491.53
AlogP 4.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 125.42
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Endothelin receptor ET-A antagonist PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms 2 D011471 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2107760
EPA CompTox DTXSID50193350
FDA SRS IJ670B0H4A
PubChem 9957262
SureChEMBL SCHEMBL5272291
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