3-(1-{2-[1-(Tris-4-methoxyphenyl)methoxy]ethyl}-1H-imidazol-2-yl)propanoic acid

ID: ALA3923220

PubChem CID: 134140029

Max Phase: Preclinical

Molecular Formula: C30H32N2O6

Molecular Weight: 516.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(OCCn2ccnc2CCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C30H32N2O6/c1-35-25-10-4-22(5-11-25)30(23-6-12-26(36-2)13-7-23,24-8-14-27(37-3)15-9-24)38-21-20-32-19-18-31-28(32)16-17-29(33)34/h4-15,18-19H,16-17,20-21H2,1-3H3,(H,33,34)

Standard InChI Key:  CYTXOEVJXLPHQL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3923220

   ---

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: 516.59

Molecular Weight (Monoisotopic): 516.2260

AlogP: 4.93

#Rotatable Bonds: 13

Polar Surface Area: 92.04

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.86

CX Basic pKa: 6.09

CX LogP: 3.39

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.52

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