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MORF-627

CAT: 0931-T203397-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T203397-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2412688-16-3
Target
Integrin, TGF-beta/Smad
Related Pathways
Stem Cells, Cytoskeletal Signaling
Bioactivity
MORF-627 is an orally active selective inhibitor of integrin αvβ6 (integrinαvβ6), with an IC50 of 9.2 nM as measured in a human serum ligand binding assay. It effectively inhibits αvβ6-mediated activation of TGF-β1 with an IC50 of 2.63 nM and suppresses SMAD2/3 phosphorylation, showing an IC50 of 8.3 nM. Additionally, MORF-627 ameliorates bleomycin-induced pulmonary fibrosis in mice.
Smiles
[C@@H](C(O)=O)(C1=C([C@@H]2CCC3(CC3)CO2)C=CC(F)=C1)N4C[C@H](OCCCCC=5NC=6C(=CC5)CCCN6)CC4
Molecular Formula
C31H40FN3O4
Molecular Weight
537.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CAS Number2412688-16-3
PubChem CID146428062
IUPAC Name(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
Molecular FormulaC31H40FN3O4
Molecular Weight537.7
XLogP2.5
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity828
SMILES
C1CC2=C(NC1)N=C(C=C2)CCCCO[C@@H]3CCN(C3)[C@@H](C4=C(C=CC(=C4)F)[C@@H]5CCC6(CC6)CO5)C(=O)O
InChI
InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37)/t24-,27+,28+/m1/s1
InChIKey
PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CAS: 2412688-16-3
CID: 146428062
Formula: C31H40FN3O4
MW: 537.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.7
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass537.30028493
Monoisotopic Mass537.30028493
Topological Polar Surface Area83.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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