DNK333

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: G9BL4978MZ

Structure
InChI Key BHCJHYIMNHXLOM-WVDRJWPYSA-N
Smile CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChI
InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25Cl2F6N3O3
Molecular Weight 624.41
AlogP 6.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 78.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor antagonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 5 12 10 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dermatitis, Atopic 2 D003876 ClinicalTrials
Irritable Bowel Syndrome 2 D043183 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 1 D029424 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL105060
FDA SRS G9BL4978MZ
SureChEMBL SCHEMBL868320
ZINC ZINC000003985678
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