Molecule ID: 14392217

IUPAC Name: methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate

Description: The molecule is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.

SMILES: CCCOc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CN=C3O

SELFIES: [C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring2][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][=N][N][Ring1][P][C@H1][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@][Ring1][=N][Branch1][C][C][O][Ring1][O][C][N][=C][Ring2][Ring1][O][O]

InChI: InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.6