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N-deacetylated BMS-202

CAT: 0931-T12143Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T12143Size:2 mg
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CAS Number
2310135-18-1
Target
PD-1/PD-L1
Related Pathways
Immunology/Inflammation, Apoptosis, Cell Cycle/Checkpoint
Purity
0.9813
Bioactivity
N-deacetylated BMS-202 is an inhibitor of PD-1/PD-L1 interactions and has potential anticancer activity for cancer research.
Smiles
N=1C(OCC2=CC=CC(C=3C=CC=CC3)=C2C)=CC=C(C1OC)CNCCN
Molecular Formula
C23H27N3O2
Molecular Weight
377.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N'-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methyl]ethane-1,2-diamine
CAS Number2310135-18-1
PubChem CID126843234
IUPAC NameN'-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methyl]ethane-1,2-diamine
Molecular FormulaC23H27N3O2
Molecular Weight377.5
XLogP3.4
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity430
SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCN)OC
InChI
InChI=1S/C23H27N3O2/c1-17-20(9-6-10-21(17)18-7-4-3-5-8-18)16-28-22-12-11-19(15-25-14-13-24)23(26-22)27-2/h3-12,25H,13-16,24H2,1-2H3
InChIKey
IVGJGWNPAKJGGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N'-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methyl]ethane-1,2-diamine
CAS: 2310135-18-1
CID: 126843234
Formula: C23H27N3O2
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass377.21032711
Monoisotopic Mass377.21032711
Topological Polar Surface Area69.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes