BNTX   

GtoPdb Ligand ID: 1634

Synonyms: 7-benzylidenenaltrexone | Bntx-7
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 70
Molecular weight 429.19
XLogP 2.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1C(=Cc2ccccc2)CC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O
Isomeric SMILES O=C1/C(=C\c2ccccc2)/C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChI InChI=1S/C27H27NO4/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/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12-/t21-,25+,26+,27-/m1/s1
InChI Key WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,5R,13R,15Z,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-15-(phenylmethylidene)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one
Synonyms
7-benzylidenenaltrexone | Bntx-7
Database Links
CAS Registry No. 129468-28-6 (source: Scifinder)
ChEMBL Ligand CHEMBL101519
GtoPdb PubChem SID 135650013
PubChem CID 6438353
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