BIRT 377   

GtoPdb Ligand ID: 9720

Synonyms: BIRT-377
Compound class: Synthetic organic
Comment: BIRT 377 is an orally active inhibitor of the LFA-1/ICAM-1 interaction [1].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key FJNJHZQMQRVZEE-GOSISDBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5R)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-1,5-dimethylimidazolidine-2,4-dione
Synonyms
BIRT-377
Database Links
BindingDB Ligand 50154496
ChEMBL Ligand CHEMBL367808
GtoPdb PubChem SID 348353679
PubChem CID 9803375
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Tocris
BIRT 377
Cat. No. 4776