ID: ALA2414178

Max Phase: Preclinical

Molecular Formula: C28H31FN2O2

Molecular Weight: 446.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C28H31FN2O2/c1-31(27(18-20-32)28(33)30-21-22-14-16-25(29)17-15-22)19-8-13-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-17,27,32H,8,18-21H2,1H3,(H,30,33)

Standard InChI Key:  HTCBPZDCLWJCEI-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: 446.57

Molecular Weight (Monoisotopic): 446.2370

AlogP: 4.65

#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: 4.59

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.44

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