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

ID: ALA3969687

PubChem CID: 134154058

Max Phase: Preclinical

Molecular Formula: C31H30N2O4

Molecular Weight: 494.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(/C=C/COCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1

Standard InChI:  InChI=1S/C31H30N2O4/c1-36-24-13-11-23(12-14-24)31(27-9-4-2-7-25(27)26-8-3-5-10-28(26)31)17-6-21-37-22-20-33-19-18-32-29(33)15-16-30(34)35/h2-14,17-19H,15-16,20-22H2,1H3,(H,34,35)/b17-6+

Standard InChI Key:  HRUZDAUMBPGGNG-UBKPWBPPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3969687

   ---

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: 494.59

Molecular Weight (Monoisotopic): 494.2206

AlogP: 5.50

#Rotatable Bonds: 11

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: 4.06

CX Basic pKa: 6.10

CX LogP: 3.81

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.32

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