THIOUREA, N-(5-BROMO-2-PYRIDINYL)-N'-(2-(2-CHLORO-3-ETHOXY-6-FLUOROPHENYL)ETHYL)-

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key DTHZUSMREBJMBT-UHFFFAOYSA-N
Smile CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChI
InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16BrClFN3OS
Molecular Weight 432.75
AlogP 4.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 46.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 12-190 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Prostatic Neoplasms 1 D011471 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL398891
EPA CompTox DTXSID70168348
SureChEMBL SCHEMBL6906082
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