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BI-1950

CAT: 0013-GTR19203937-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203937-01Size:25 mg
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Description
BI-1950 is a potent small molecule inhibitor targeting Lymphocyte Function-Associated Antigen-1 (LFA-1), a key integrin in immune cell adhesion and signaling. This research tool is applied in studying inflammatory and autoimmune diseases, facilitating both in vitro mechanistic studies and in vivo model research to interrogate LFA-1-mediated pathways.
CAS Number
1159724-42-1
Field of Research
Signal Transduction
Smiles
N (C ([C@@H] (NC (=O) C=1N2C (=NC1) N (C (=O) [C@]2 (CC3=CC=C (C#N) C=C3) C) C4=CC (Cl) =C (F) C (Cl) =C4) C) =O) C5 (CC5) C6=CC=CC=N6
Molecular Formula
C32H26Cl2FN7O3
Molecular Weight
646.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide
CAS Number1159724-42-1
PubChem CID58431184
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide
Molecular FormulaC32H26Cl2FN7O3
Molecular Weight646.5
XLogP4.6
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1190
SMILES
C[C@@H](C(=O)NC1(CC1)C2=CC=CC=N2)NC(=O)C3=CN=C4N3[C@](C(=O)N4C5=CC(=C(C(=C5)Cl)F)Cl)(C)CC6=CC=C(C=C6)C#N
InChI
InChI=1S/C32H26Cl2FN7O3/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/t18-,31+/m0/s1
InChIKey
JZTTUZXIQIRVAB-FZEVHQGJSA-N
Chemical Structure
2D Structure
2D structure of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide
CAS: 1159724-42-1
CID: 58431184
Formula: C32H26Cl2FN7O3
MW: 646.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.5
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass645.1458213
Monoisotopic Mass645.1458213
Topological Polar Surface Area133 Ų
Heavy Atom Count45
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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