Molecule ID: 9552914

IUPAC Name: (2R)-2-amino-3-(1H-indol-3-yl)-N-[(E)-quinoxalin-6-ylmethylideneamino]propanamide

Description: The molecule is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone.

SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(O)=N/N=C/c1ccc2nccnc2c1

SELFIES: [N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][/N][=C][/C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]

InChI: InChI=1S/C20H18N6O/c21-16(10-14-12-24-17-4-2-1-3-15(14)17)20(27)26-25-11-13-5-6-18-19(9-13)23-8-7-22-18/h1-9,11-12,16,24H,10,21H2,(H,26,27)/b25-11+/t16-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 1.7