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

ID: ALA3940131

PubChem CID: 134149535

Max Phase: Preclinical

Molecular Formula: C29H26N2O3

Molecular Weight: 450.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H26N2O3/c1-34-22-13-11-21(12-14-22)29(17-6-19-31-20-18-30-27(31)15-16-28(32)33)25-9-4-2-7-23(25)24-8-3-5-10-26(24)29/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,33)/b17-6+

Standard InChI Key:  JGLVTQVOBFINSR-UBKPWBPPSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3940131

   ---

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: 450.54

Molecular Weight (Monoisotopic): 450.1943

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.03

CX Basic pKa: 6.36

CX LogP: 3.83

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.22

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