Molecule ID: 11588811

IUPAC Name: [(2R)-2-amino-3-(3-octylanilino)-3-oxopropyl] dihydrogen phosphate

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.

SMILES: CCCCCCCCc1cccc(N=C(O)[C@H](N)COP(=O)(O)O)c1

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

InChI: InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 0.2