ID: ALA2414171

Max Phase: Preclinical

Molecular Formula: C30H34N2O2

Molecular Weight: 454.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C30H34N2O2/c1-23(33)21-28(30(34)31-22-24-11-5-2-6-12-24)32-19-17-27(18-20-32)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,23,28,33H,17-22H2,1H3,(H,31,34)/t23-,28-/m1/s1

Standard InChI Key:  CFPONYZAVITLFJ-QDPGVEIFSA-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: 454.61

Molecular Weight (Monoisotopic): 454.2620

AlogP: 5.04

#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: 7.13

CX LogP: 4.63

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.35

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