ID: ALA2414170

Max Phase: Preclinical

Molecular Formula: C31H36N2O2

Molecular Weight: 468.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CNC(=O)[C@@H](C[C@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C31H36N2O2/c1-23-13-15-25(16-14-23)22-32-31(35)29(21-24(2)34)33-19-17-28(18-20-33)30(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-16,24,29,34H,17-22H2,1-2H3,(H,32,35)/t24-,29+/m0/s1

Standard InChI Key:  VTCRXKGSWHHHRX-PWUYWRBVSA-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: 468.64

Molecular Weight (Monoisotopic): 468.2777

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.14

CX LogP: 5.15

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.45

References

1. Kowalczyk P, Sałat K, Höfner GC, Guzior N, Filipek B, Wanner KT, Kulig K..  (2013)  2-Substituted 4-hydroxybutanamides as potential inhibitors of γ-aminobutyric acid transporters mGAT1-mGAT4: synthesis and biological evaluation.,  21  (17): [PMID:23859778] [10.1016/j.bmc.2013.06.038]

Source

Source(1):

• Scientific Literature