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ONO-9780307

CAT: 0931-T63645-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63645-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
856691-44-6
Target
Others, LPL Receptor
Related Pathways
Others, GPCR/G Protein
Bioactivity
ONO-9780307 is a specific antagonist of LPA1 (lysophosphatidic acid receptor 1) (IC50: 2.7 nM) .
Smiles
COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)cc1CC(O)=O
Molecular Formula
C30H35NO7
Molecular Weight
521.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ono-9780307
CAS Number856691-44-6
PubChem CID11785732
IUPAC Name2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxycarbonylpyrrol-3-yl]acetic acid
Molecular FormulaC30H35NO7
Molecular Weight521.6
XLogP3.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity765
SMILES
CC1=C(C=C(C=C1OC)[C@H]([C@@H](CC2CC3=CC=CC=C3C2)CN4C=C(C(=C4)C(=O)OC)CC(=O)O)O)OC
InChI
InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1
InChIKey
PMPFDANPLYTSTM-PWUYWRBVSA-N
Chemical Structure
2D Structure
2D structure of Ono-9780307
CAS: 856691-44-6
CID: 11785732
Formula: C30H35NO7
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass521.24135246
Monoisotopic Mass521.24135246
Topological Polar Surface Area107 Ų
Heavy Atom Count38
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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