ID: ALA2414175

Max Phase: Preclinical

Molecular Formula: C28H32N2O2

Molecular Weight: 428.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C28H32N2O2/c1-30(27(19-21-31)28(32)29-22-23-12-5-2-6-13-23)20-11-18-26(24-14-7-3-8-15-24)25-16-9-4-10-17-25/h2-10,12-18,27,31H,11,19-22H2,1H3,(H,29,32)

Standard InChI Key:  QHHLOQUILWIHPD-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: 428.58

Molecular Weight (Monoisotopic): 428.2464

AlogP: 4.51

#Rotatable Bonds: 11

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.03

CX LogP: 4.45

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.18

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