N-(4-Cyanophenylmethyl)-4-[2-(4-methoxyphenyl)-4-fluorophenyl]-1-piperazinehexanamide

ID: ALA3897426

PubChem CID: 134134456

Max Phase: Preclinical

Molecular Formula: C31H35FN4O2

Molecular Weight: 514.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(F)ccc2N2CCN(CCCCCC(=O)NCc3ccc(C#N)cc3)CC2)cc1

Standard InChI:  InChI=1S/C31H35FN4O2/c1-38-28-13-10-26(11-14-28)29-21-27(32)12-15-30(29)36-19-17-35(18-20-36)16-4-2-3-5-31(37)34-23-25-8-6-24(22-33)7-9-25/h6-15,21H,2-5,16-20,23H2,1H3,(H,34,37)

Standard InChI Key:  PYMZBBSVTWGBTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3897426

   ---

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: 514.65

Molecular Weight (Monoisotopic): 514.2744

AlogP: 5.37

#Rotatable Bonds: 11

Polar Surface Area: 68.60

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 5.45

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.35

References

1. Lacivita E, Podlewska S, Speranza L, Niso M, Satała G, Perrone R, Perrone-Capano C, Bojarski AJ, Leopoldo M..  (2016)  Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study.,  120  [PMID:27318552] [10.1016/j.ejmech.2016.05.005]

Source

Source(1):

• Scientific Literature