Molecule ID: 5361

IUPAC Name: 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

Description: The molecule is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It derives from a naphthalene-1,3,5-trisulfonic acid.

SMILES: Cc1ccc(C(O)=Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N=C(O)c1cccc(N=C(O)Nc2cccc(C(O)=Nc3cc(C(O)=Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1

SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][#Branch1][#Branch1][N][=C][Branch1][C][O][N][C][=C][C][=C][C][Branch2][=Branch1][Branch1][C][Branch1][C][O][=N][C][=C][C][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][Ring1][=C][=C][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][=C][Ring2][Branch1][Ring1]

InChI: InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)

Molecular Properties:
- Polar Surface Area: 534.0 Ų
- LogP: 1.5