US9045389, 9

ID: ALA3673117

PubChem CID: 71060130

Max Phase: Preclinical

Molecular Formula: C29H24FN3O5

Molecular Weight: 513.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)cc2)cc1

Standard InChI:  InChI=1S/C29H24FN3O5/c30-26-14-11-22(17-27(26)33(37)38)19-9-12-24(13-10-19)32-18-23-3-1-2-4-25(23)20-5-7-21(8-6-20)29(36)31-16-15-28(34)35/h1-14,17,32H,15-16,18H2,(H,31,36)(H,34,35)

Standard InChI Key:  RNNUVFDEXIFTNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  36   1  38  -1
M  END

Associated Targets(Human)

GCG Tchem Glucagon (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Biocomponents

Calculated Properties

Molecular Weight: 513.53Molecular Weight (Monoisotopic): 513.1700AlogP: 5.88#Rotatable Bonds: 10
Polar Surface Area: 121.57Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.37CX Basic pKa: 3.54CX LogP: 5.00CX LogD: 2.36
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.18Np Likeness Score: -1.12

References

1.  (2015)  Biphenyl derivatives useful as glucagon receptor antagonists, 

Source

Source(1):