ID: ALA2403788

Max Phase: Preclinical

Molecular Formula: C20H23NO2

Molecular Weight: 309.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)O)NCCC=C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C20H23NO2/c1-16(15-20(22)23)21-14-8-13-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-13,16,21H,8,14-15H2,1H3,(H,22,23)

Standard InChI Key:  KUUPTTSFCWBZFW-UHFFFAOYSA-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: 309.41

Molecular Weight (Monoisotopic): 309.1729

AlogP: 3.96

#Rotatable Bonds: 8

Polar Surface Area: 49.33

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.49

CX Basic pKa: 10.51

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 0.16

References

1. Sitka I, Allmendinger L, Fülep G, Höfner G, Wanner KT..  (2013)  Synthesis of N-substituted acyclic β-amino acids and their investigation as GABA uptake inhibitors.,  65  [PMID:23770450] [10.1016/j.ejmech.2013.04.063]

Source

Source(1):

• Scientific Literature