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S1P2 antagonist 1

CAT: 0931-T39798Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39798Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2262402-83-3
Target
Others, LPL Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
S1P2 antagonist 1 is an orally bioavailable S1P2 antagonist used in the treatment of fibrotic diseases.
Smiles
C[C@H](C(O)=O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
Molecular Formula
C23H21ClN4O4
Molecular Weight
452.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S1P2 antagonist 1
CAS Number2262402-83-3
PubChem CID148932604
IUPAC Name(2R)-2-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]propanoic acid
Molecular FormulaC23H21ClN4O4
Molecular Weight452.9
XLogP4
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity775
SMILES
C[C@H](C(=O)O)N1C(=O)C2=CC=CC=C2C(=N1)CN3C=C4C=C(C(=CC4=N3)Cl)OCC5CC5
InChI
InChI=1S/C23H21ClN4O4/c1-13(23(30)31)28-22(29)17-5-3-2-4-16(17)20(26-28)11-27-10-15-8-21(32-12-14-6-7-14)18(24)9-19(15)25-27/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,30,31)/t13-/m1/s1
InChIKey
PMFUQAVMFHEJFO-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of S1P2 antagonist 1
CAS: 2262402-83-3
CID: 148932604
Formula: C23H21ClN4O4
MW: 452.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass452.1251329
Monoisotopic Mass452.1251329
Topological Polar Surface Area97 Ų
Heavy Atom Count32
Formal Charge0
Complexity775
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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Alternative Products

CatalogName
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