ID: ALA2414169

Max Phase: Preclinical

Molecular Formula: C30H33FN2O2

Molecular Weight: 472.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C30H33FN2O2/c1-22(34)20-28(30(35)32-21-23-12-14-27(31)15-13-23)33-18-16-26(17-19-33)29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,22,28,34H,16-21H2,1H3,(H,32,35)/t22-,28+/m0/s1

Standard InChI Key:  YILCVYZMGWZDMI-RBISFHTESA-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: 472.60

Molecular Weight (Monoisotopic): 472.2526

AlogP: 5.18

#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: 7.10

CX LogP: 4.78

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.59

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