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PD-1-IN-17

CAT: 0804-HY-101097-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101097-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PD-1-IN-17 is a programmed cell death-1 (PD-1) inhibitor extracted from patent WO2015033301A1, Compound 12, inhibits 92% splenocyte proliferation at 100 nM[1].
CAS Number
1673560-66-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
PD-1/PD-L1
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pd-1-in-17.html
Purity
99.01
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
OC[C@@H](C(O)=O)NC(N[C@H](C1=NN=C([C@@H](N)[C@H](O)C)O1)CCC(N)=O)=O
Molecular Formula
C13H22N6O7
Molecular Weight
374.35
Precautions
H302, H315, H319, H335
References & Citations
[1]Pottayil Govindan Nair Sasikumar, et al. 1,3,4-oxadiazole and 1,3,4-thiadiazole derivatives as immunomodulators. WO2015033301A1.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PD-1-IN-17 free base
CAS Number1673560-66-1
PubChem CID131998882
IUPAC Name(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
Molecular FormulaC13H22N6O7
Molecular Weight374.35
XLogP-6.7
Topological Polar Surface Area227
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count26
Formal Charge0
Complexity507
SMILES
C[C@H]([C@@H](C1=NN=C(O1)[C@H](CCC(=O)N)NC(=O)N[C@@H](CO)C(=O)O)N)O
InChI
InChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5-,6+,7+,9+/m1/s1
InChIKey
SRNQPYBWRIETFQ-XKBZYTNZSA-N
Chemical Structure
2D Structure
2D structure of PD-1-IN-17 free base
CAS: 1673560-66-1
CID: 131998882
Formula: C13H22N6O7
MW: 374.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.35
XLogP3-6.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass374.15499706
Monoisotopic Mass374.15499706
Topological Polar Surface Area227 Ų
Heavy Atom Count26
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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