3-(1-{(2E)-4-[9-(4-Methoxyphenyl)-9H-fluoren-9-yloxy]but-2-en-1-yl}-1H-imidazol-2-yl)propanoic acid

ID: ALA3928077

PubChem CID: 134141714

Max Phase: Preclinical

Molecular Formula: C30H28N2O4

Molecular Weight: 480.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(OC/C=C/Cn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1

Standard InChI:  InChI=1S/C30H28N2O4/c1-35-23-14-12-22(13-15-23)30(26-10-4-2-8-24(26)25-9-3-5-11-27(25)30)36-21-7-6-19-32-20-18-31-28(32)16-17-29(33)34/h2-15,18,20H,16-17,19,21H2,1H3,(H,33,34)/b7-6+

Standard InChI Key:  PIEZLFLTLKUGEC-VOTSOKGWSA-N

Molfile:  

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   26.7151   -1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3928077

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.56

Molecular Weight (Monoisotopic): 480.2049

AlogP: 5.45

#Rotatable Bonds: 10

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.16

CX Basic pKa: 6.36

CX LogP: 3.94

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.10

References

1. Kerscher-Hack S, Renukappa-Gutke T, Höfner G, Wanner KT..  (2016)  Synthesis and biological evaluation of a series of N-alkylated imidazole alkanoic acids as mGAT3 selective GABA uptake inhibitors.,  124  [PMID:27654218] [10.1016/j.ejmech.2016.09.012]

Source

Source(1):

• Scientific Literature