N-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propyl)isonicotinamide

ID: ALA3764177

Chembl Id: CHEMBL3764177

PubChem CID: 39539451

Max Phase: Preclinical

Molecular Formula: C17H22N6O

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1

Standard InChI:  InChI=1S/C17H22N6O/c24-16(15-3-8-18-9-4-15)19-7-2-10-22-11-13-23(14-12-22)17-20-5-1-6-21-17/h1,3-6,8-9H,2,7,10-14H2,(H,19,24)

Standard InChI Key:  DGZNKZXCLRHNMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764177

   N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide

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: 326.40

Molecular Weight (Monoisotopic): 326.1855

AlogP: 0.81

#Rotatable Bonds: 6

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.27

CX LogP: 0.40

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.91

References

1. Fiorino F, Ciano A, Magli E, Severino B, Corvino A, Perissutti E, Frecentese F, Di Vaio P, Izzo AA, Capasso R, Massarelli P, Nencini C, Rossi I, Kędzierska E, Orzelska-Gòrka J, Bielenica A, Santagada V, Caliendo G..  (2016)  Synthesis, in vitro and in vivo pharmacological evaluation of serotoninergic ligands containing an isonicotinic nucleus.,  110  [PMID:26820556] [10.1016/j.ejmech.2016.01.021]

Source

Source(1):

• Scientific Literature