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BDM88951

CAT: 0931-T212388-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212388-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2790420-60-7
Target
Aminopeptidase
Related Pathways
Metabolism
Bioactivity
BDM88951 (Compound 4 d) is a selective ERAP2 inhibitor with an IC50 of 19 nM. It significantly inhibits antigen presentation in HEK cells and is applicable for research in autoimmune diseases and cancer.
Smiles
[C@H](CC1=CC=C(OC)C=C1)(C(NO)=O)N2C=C(CNS(=O)(=O)C=3SC(=CC3)C4=CC=CC=C4)N=N2
Molecular Formula
C23H23N5O5S2
Molecular Weight
513.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-N-Hydroxy-3-(4-methoxyphenyl)-2-(4-((5-phenylthiophene-2-sulfonamido)methyl)-1H-1,2,3-triazol-1-yl)propanamide
CAS Number2790420-60-7
PubChem CID164946943
IUPAC Name(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
Molecular FormulaC23H23N5O5S2
Molecular Weight513.6
XLogP2.8
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity784
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)NO)N2C=C(N=N2)CNS(=O)(=O)C3=CC=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C23H23N5O5S2/c1-33-19-9-7-16(8-10-19)13-20(23(29)26-30)28-15-18(25-27-28)14-24-35(31,32)22-12-11-21(34-22)17-5-3-2-4-6-17/h2-12,15,20,24,30H,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKey
QHHKXYPPDICVAU-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-Hydroxy-3-(4-methoxyphenyl)-2-(4-((5-phenylthiophene-2-sulfonamido)methyl)-1H-1,2,3-triazol-1-yl)propanamide
CAS: 2790420-60-7
CID: 164946943
Formula: C23H23N5O5S2
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass513.11406120
Monoisotopic Mass513.11406120
Topological Polar Surface Area172 Ų
Heavy Atom Count35
Formal Charge0
Complexity784
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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