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N-(2-fluoro-4-(4-methyl-1,3-dioxoisoindolin-2-yl)phenyl)-3-methylfuran-2-carboxamide

ID: ALA3758305

PubChem CID: 127026166

Max Phase: Preclinical

Molecular Formula: C21H15FN2O4

Molecular Weight: 378.36

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F

Standard InChI:  InChI=1S/C21H15FN2O4/c1-11-4-3-5-14-17(11)21(27)24(20(14)26)13-6-7-16(15(22)10-13)23-19(25)18-12(2)8-9-28-18/h3-10H,1-2H3,(H,23,25)

Standard InChI Key:  HGRRBZCKZYRNEW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766   -0.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4125    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8510    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6847   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524    3.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -2.5027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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 15 10  1  0
  8 10  1  0
  9 16  2  0
  7 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 22 26  1  0
 14 27  1  0
  4 28  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3758305

    ---

Associated Targets(Human)

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatocyte (2737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasma (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4256 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

Calculated Properties

Molecular Weight: 378.36Molecular Weight (Monoisotopic): 378.1016AlogP: 4.09#Rotatable Bonds: 3
Polar Surface Area: 79.62Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.26CX Basic pKa: CX LogP: 3.90CX LogD: 3.90
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: -1.54

References

1. Garcia-Barrantes PM, Cho HP, Metts AM, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW..  (2016)  Lead optimization of the VU0486321 series of mGlu(1) PAMs. Part 2: SAR of alternative 3-methyl heterocycles and progress towards an in vivo tool.,  26  (3): [PMID:26778256] [10.1016/j.bmcl.2015.12.104]

Source