U-101958 maleate
Basic information
- CAS
224170-09-6- Standard SMILES
CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O- InChIKey
KPYPLDPMBWPEBO-BTJKTKAUSA-N- Molecular formula
- C25H33N3O5
- Average molar mass
- 455.5 g/mol
- Monoisotopic mass
- 455.24202116
Names & identifiers
- Preferred name
- U-101958 maleate
- IUPAC
- N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid
- English name
- 2-Pyridinamine, N-methyl-3-(1-methylethoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-, (2Z)-2-butenedioate (1:1)
- Molecular formula
- C25H33N3O5
- Molecular weight
- 455.56
Names & synonyms
U-101958 maleate224170-09-6U-101958 (maleate)N-[1-Benzylpiperidin-4-yl]-N-methyl-3-propan-2-yloxypyridin-2-amine MaleateN-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acidCHEMBL64119EU-0101276orb1699082U-101958 maleate salt, solidDTXSID401017387HMS3263P14Tox21_501276
Show more names
U 101958 Maleate,U101958 Maleate2-Pyridinamine, N-methyl-3-(1-methylethoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-, (2Z)-2-butenedioate (1:1)
AKOS040749689CCG-222580LP01276NCGC00094512-01NCGC00261961-01HY-123663CS-0084143U-115
Database identifiers
- CAS
224170-09-6- PubChem CID
- 11957730
- DTXSID
DTXSID401017387- ChEMBL
CHEMBL64119
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- solubility
- 11 mg/mLethanol: · DMSO: 11mg/mLethanol: 2.7mg/mLH2O: 3mg/mL
- form
- solid
- color
- off-white
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
Chemistry & industry
Applications
DescriptionU-101958 Maleate is a dopamine D4 receptor ligand. U-101958 Maleate also binds to a large sigma1 receptor-like component in human cerebellum and SK-N-MC neuroblastoma cells with high affinity.
UsesU-101958 (PNU-101958) maleate is a highly selective ligand and antagonist for dopamine D4 receptor, with an IC50 of 2.7 nM. U-101958 maleate behaves as an agonist in HEK-293 cells expressing the human recombinant D4.4 receptor. U-101958 maleate is an antipsychotic[1][2].
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