ID: ALA2414078

Max Phase: Preclinical

Molecular Formula: C29H34N2O2

Molecular Weight: 442.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccccc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H34N2O2/c32-21-18-27(29(33)30-22-23-10-4-1-5-11-23)31-19-16-26(17-20-31)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-28,32H,16-22H2,(H,30,33)

Standard InChI Key:  GFJMOTDXBODBMP-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: 442.60

Molecular Weight (Monoisotopic): 442.2620

AlogP: 4.60

#Rotatable Bonds: 9

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: 7.98

CX LogP: 4.53

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

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