(R,S)2-[4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl]-4-hydroxy-N-phenethylbutanamide

ID: ALA1651897

PubChem CID: 51031487

Max Phase: Preclinical

Molecular Formula: C29H33F2N3O2

Molecular Weight: 493.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1)C(CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C29H33F2N3O2/c30-25-10-6-23(7-11-25)28(24-8-12-26(31)13-9-24)34-19-17-33(18-20-34)27(15-21-35)29(36)32-16-14-22-4-2-1-3-5-22/h1-13,27-28,35H,14-21H2,(H,32,36)

Standard InChI Key:  JKBVUZUVGAQOKX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1651897

   2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-(2-phenylethyl)butanamide

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

Calculated Properties

Molecular Weight: 493.60

Molecular Weight (Monoisotopic): 493.2541

AlogP: 3.78

#Rotatable Bonds: 10

Polar Surface Area: 55.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.54

CX LogP: 4.32

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.76

References

1. Kulig K, Więckowski K, Więckowska A, Gajda J, Pochwat B, Höfner GC, Wanner KT, Malawska B..  (2011)  Synthesis and biological evaluation of new derivatives of 2-substituted 4-hydroxybutanamides as GABA uptake inhibitors.,  46  (1): [PMID:21111516] [10.1016/j.ejmech.2010.11.001]

Source

Source(1):

• Scientific Literature