BIRT 377   Click here for help

GtoPdb Ligand ID: 9720

Synonyms: BIRT-377
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BIRT 377 is an orally active inhibitor of the LFA-1/ICAM-1 interaction [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 40.62
Molecular weight 439.97
XLogP 4.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Brc1ccc(cc1)CC1(C)N(C)C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl
Isomeric SMILES Brc1ccc(cc1)C[C@@]1(C)N(C)C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl
InChI InChI=1S/C18H15BrCl2N2O2/c1-18(10-11-3-5-12(19)6-4-11)16(24)23(17(25)22(18)2)15-8-13(20)7-14(21)9-15/h3-9H,10H2,1-2H3/t18-/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel