Basic information
- CAS
59831-65-1- Standard SMILES
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1- InChIKey
NBHPRWLFLUBAIE-UHFFFAOYSA-N- Molecular formula
- C21H22ClFN4O2
- Average molar mass
- 416.9 g/mol
- Monoisotopic mass
- 416.1415318
Overview
Halopemide is a small molecule drug. Halopemide has a monoisotopic molecular weight of 416.14 Da.
Names & identifiers
- Preferred name
- Halopemide
- IUPAC
- N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
- English name
- Halopemide
- Molecular formula
- C21H22ClFN4O2
- Molecular weight
- 416.88
Names & synonyms
Halopemide59831-65-1HalopemidaHalopemidumR 34,301NSC-35485665Q28TV0ZYR-34301N-(2-(4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino)ethyl)-p-fluorobenzamideDTXSID20208561N-[2-[4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino]ethyl]-p-fluorobenzamideRefChem:783369
Show more names
Halopemide, 10 mM in DMSON-[2-[4-(5-Chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)piperidino]ethyl]-4-fluorobenzamideBenzamide, N-[2-[4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluoro-inhibit,psychotropic,calcification,MOVAS,Inhibitor,Halopemide,cells,dyskinesias,cancer,Phospholipase,Dopamine Receptor
DTXCID70131052MLS003171133CHEMBL245621NSC354856N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamideN-[2-[4-(5-Chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluorobenzamideBenzamide, N-(2-(4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl)ethyl)-4-fluoro-N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 64.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 593
Experimental & physicochemical properties
LogP4.02
Physicochemical properties
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: >10mg/mL
- form
- powder
- pka
- 11.1 · 11.10±0.30(Predicted)
- color
- off-white
- InChI
- 1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
- InChIKey
- NBHPRWLFLUBAIE-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34
- FDA UNII
- 65 Q28TV0ZY · 65Q28TV0ZY
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesAntipsychotic.
UsesHalopemide acts as a small molecule inhibitor for phospholipase D (PLD), an important phosphlipid metabolism regulator which may be useful in the therapeutic treatment of Alzheimer’s Disease and other brain disorders.
UsesHalopemide, a non-specific phospholipase D (PLD) antagonist, may be used with selective PLD antagonists (CAY10593, a PLD1 antagonist; CAY10594 or ML298, selective PLD2 antagonist) to help define the role and physiological effects regulated by phospholipase D enzymes. Halopemide may be used as the basis of the design and development of more selective PLD antagonists.
Suppliers23 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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