ID: ALA3918088

Max Phase: Preclinical

Molecular Formula: C31H30N2O4

Molecular Weight: 494.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2(OCCCCCn3ccnc3/C=C/C(=O)O)c3ccccc3-c3ccccc32)cc1

Standard InChI:  InChI=1S/C31H30N2O4/c1-36-24-15-13-23(14-16-24)31(27-11-5-3-9-25(27)26-10-4-6-12-28(26)31)37-22-8-2-7-20-33-21-19-32-29(33)17-18-30(34)35/h3-6,9-19,21H,2,7-8,20,22H2,1H3,(H,34,35)/b18-17+

Standard InChI Key:  RQUBNQISVIUDBQ-ISLYRVAYSA-N

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

Properties

Molecular Weight: 494.59

Molecular Weight (Monoisotopic): 494.2206

AlogP: 6.15

#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: 3.79

CX Basic pKa: 6.15

CX LogP: 4.85

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.07

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