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TT-OAD2 free base

CAT: 0931-T11406-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T11406-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246826-07-2
Target
Others, Glucagon Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
TT-OAD2 free base has the potential for diabetes treatment. TT-OAD2 free base is a non-peptide glucagon-like peptide-1 (GLP-1) receptor agonist with an EC50 of 5 nM.
Smiles
[C@@H](CC)(N1[C@H](C(N[C@@H](CC2=CC=C(C=C2)C=3C(C)=C(C)N=CC3)C(O)=O)=O)CC=4C(C1)=CC5=C(C4)OC[C@@](O5)(C6=CC=C(OCC7=CC(Cl)=C(Cl)C=C7)C=C6)[H])C8=CC=CC=C8
Molecular Formula
C50H47Cl2N3O6
Molecular Weight
856.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TT-OAD2 (free base)
CAS Number1246826-07-2
PubChem CID58327143
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
Molecular FormulaC50H47Cl2N3O6
Molecular Weight856.8
XLogP8.2
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count61
Formal Charge0
Complexity1400
SMILES
CC[C@@H](C1=CC=CC=C1)N2CC3=CC4=C(C=C3C[C@H]2C(=O)N[C@@H](CC5=CC=C(C=C5)C6=C(C(=NC=C6)C)C)C(=O)O)OC[C@@H](O4)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl
InChI
InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-26-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)22-33)25-37(38)24-45(55)49(56)54-43(50(57)58)23-32-10-13-34(14-11-32)40-20-21-53-31(3)30(40)2/h5-22,25-26,43-45,48H,4,23-24,27-29H2,1-3H3,(H,54,56)(H,57,58)/t43-,44-,45-,48+/m0/s1
InChIKey
DEDPYBWOUXWMOX-ZTAAISNPSA-N
Chemical Structure
2D Structure
2D structure of TT-OAD2 (free base)
CAS: 1246826-07-2
CID: 58327143
Formula: C50H47Cl2N3O6
MW: 856.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight856.8
XLogP38.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass855.2841916
Monoisotopic Mass855.2841916
Topological Polar Surface Area110 Ų
Heavy Atom Count61
Formal Charge0
Complexity1400
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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