ID: ALA2414082

Max Phase: Preclinical

Molecular Formula: C30H36N2O2

Molecular Weight: 456.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CNC(=O)C(CCO)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C30H36N2O2/c1-23-12-14-24(15-13-23)22-31-30(34)28(18-21-33)32-19-16-27(17-20-32)29(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,27-29,33H,16-22H2,1H3,(H,31,34)

Standard InChI Key:  YZMYQRUJNPJLOG-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: 456.63

Molecular Weight (Monoisotopic): 456.2777

AlogP: 4.91

#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: 8.00

CX LogP: 5.04

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.54

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