N'-cyano-N-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propyl)isonicotinamidine

ID: ALA1783352

Chembl Id: CHEMBL1783352

PubChem CID: 53304674

Max Phase: Preclinical

Molecular Formula: C24H26N6

Molecular Weight: 398.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1

Standard InChI:  InChI=1S/C24H26N6/c25-19-28-24(21-9-12-26-13-10-21)27-11-4-14-29-15-17-30(18-16-29)23-8-3-6-20-5-1-2-7-22(20)23/h1-3,5-10,12-13H,4,11,14-18H2,(H,27,28)

Standard InChI Key:  AAKZKXONERDTDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1783352

   N''-cyano-N-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propyl)isonicotinamidine

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: 398.51

Molecular Weight (Monoisotopic): 398.2219

AlogP: 3.26

#Rotatable Bonds: 6

Polar Surface Area: 67.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 2.96

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -1.37

References

1. Fiorino F, Magli E, Perissutti E, Severino B, Frecentese F, Esposito A, De Angelis F, Incisivo GM, Massarelli P, Nencini C, Di Gennaro E, Budillon A, Di Cintio A, Santagada V, Caliendo G..  (2011)  Synthesis of 1-naphtylpiperazine derivatives as serotoninergic ligands and their evaluation as antiproliferative agents.,  46  (6): [PMID:21440338] [10.1016/j.ejmech.2011.03.001]

Source

Source(1):

• Scientific Literature