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

ID: ALA3764575

Chembl Id: CHEMBL3764575

PubChem CID: 127042303

Max Phase: Preclinical

Molecular Formula: C21H28N4O

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C

Standard InChI:  InChI=1S/C21H28N4O/c1-17-5-3-6-20(18(17)2)25-15-13-24(14-16-25)12-4-9-23-21(26)19-7-10-22-11-8-19/h3,5-8,10-11H,4,9,12-16H2,1-2H3,(H,23,26)

Standard InChI Key:  KLSHYRCXYZZWFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764575

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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: 352.48

Molecular Weight (Monoisotopic): 352.2263

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 2.67

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.70

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