ID: ALA2414191

Max Phase: Preclinical

Molecular Formula: C29H31ClN2O2

Molecular Weight: 475.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccccc1Cl)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H31ClN2O2/c30-26-14-8-7-13-25(26)21-31-29(34)27(17-20-33)32-18-15-24(16-19-32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,27,33H,15-21H2,(H,31,34)

Standard InChI Key:  CNIIPZZSJXBPPG-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: 475.03

Molecular Weight (Monoisotopic): 474.2074

AlogP: 5.31

#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: 6.82

CX LogP: 4.82

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.68

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