Basic information
- CAS
457660-81-0- Standard SMILES
COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC- InChIKey
GDILZWFRCXVWFM-UHFFFAOYSA-N- Molecular formula
- C26H33N3O4
- Average molar mass
- 451.6 g/mol
- Monoisotopic mass
- 451.24710654
Overview
potent D3 receptor antagonist with high 5-HT1A receptor affinity, exhibits antipsychotic properties in animal models of schizophrenia; structure in first source
Names & identifiers
- Preferred name
- Kkha-761
- IUPAC
- 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole
Names & synonyms
KKHA-761KCH-7618BGQ397Y39457660-81-0RefChem:151290UNII-8BGQ397Y391-(4-(3-(3,4-Dimethoxyphenyl)-5-isoxazolyl)butyl)-4-(2-methoxyphenyl)piperazinePiperazine, 1-(4-(3-(3,4-dimethoxyphenyl)-5-isoxazolyl)butyl)-4-(2-methoxyphenyl)-CHEMBL541025SCHEMBL6764560CHEMBL1190494GDILZWFRCXVWFM-UHFFFAOYSA-N
Show more names
GLXC-20803BDBM501127921-(4-{4-[3-(3,4-dimethoxyphenyl)isoxazol-5-yl]butyl}piperazinyl)-2-methoxybenzene1-{4-[3-(3,4-dimethoxy-phenyl)-isoxazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine; hydrochloride
Database identifiers
- CAS
457660-81-0- PubChem CID
- 11633816
- ChEMBL
CHEMBL1190494、CHEMBL541025- UNII
- 8BGQ397Y39
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 560
Related reactions
1 records
Compound notes
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