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RP 001 hydrochloride

CAT: 0607-B7634-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B7634-25Size:25 mg
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Description
S1P1 receptor agonist
CAS Number
1306761-53-4
Product Name Alternative
3-((4-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)propanoic acid hydrochloride
Field of Research
GPCR G protein S1P receptor inhibitor
Form
Off-white solid
Solubility
<43.25mg/ml in DMSO
Smiles
CC(OC1=C(C#N)C=C(C2=NC(C3=CC=CC4=C3CCC4NCCC(O)=O)=NO2)C=C1)C.Cl
Molecular Formula
C24H24N4O4·HCl
Molecular Weight
468.93
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

RP 001 hydrochloride
CAS Number1306761-53-4
PubChem CID90488927
IUPAC Name3-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid;hydrochloride
Molecular FormulaC24H25ClN4O4
Molecular Weight468.9
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity695
SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCC(=O)O)C#N.Cl
InChI
InChI=1S/C24H24N4O4.ClH/c1-14(2)31-21-9-6-15(12-16(21)13-25)24-27-23(28-32-24)19-5-3-4-18-17(19)7-8-20(18)26-11-10-22(29)30;/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3,(H,29,30);1H
InChIKey
ZHPGSGYEFGEZAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RP 001 hydrochloride
CAS: 1306761-53-4
CID: 90488927
Formula: C24H25ClN4O4
MW: 468.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass468.1564330
Monoisotopic Mass468.1564330
Topological Polar Surface Area121 Ų
Heavy Atom Count33
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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