BNTX maleate, delta1 opioid receptor antagonist

Key facts

Purity

>97%

Form

Solid

form

Molecular weight

545.6 Da

Molecular formula

C₃₁H₃₁NO₈

PubChem

71433927

Nature

Synthetic

Solubility

Soluble in water to 10 mM

Soluble in DMSO to 100 mM

Biochemical name

(4aR,7aR,12bR)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;but-2-enedioic acid

Biological description

Selective δ1 opioid receptor antagonist. Inhibits neurogenic ion transport in porcine ileal mucosa. Increases the antinociceptive ED50 value of DPDPE (ab120675) *in vivo.*

Canonical smiles

C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O.C(=CC(=O)O)C(=O)O

Isomeric smiles

C1CC1CN2CC[C@@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@@]3(C2CC7=C4C(=C(C=C7)O)O5)O.C(=CC(=O)O)C(=O)O

InChi

InChI=1S/C27H27NO4.C4H4O4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17;5-3(6)1-2-4(7)8/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2;1-2H,(H,5,6)(H,7,8)/t21?,25-,26+,27-;/m0./s1

InChiKey

GKHUUKGUNNYVGB-RFENQSINSA-N

IUPAC Name

(4aR,7aR,12bR)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;but-2-enedioic acid