N-(2-(4-(3,4-dichlorophenyl)piperazin-1-yl)ethyl)picolinamide

ID: ALA4208744

Chembl Id: CHEMBL4208744

PubChem CID: 145966311

Max Phase: Preclinical

Molecular Formula: C18H20Cl2N4O

Molecular Weight: 379.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1

Standard InChI:  InChI=1S/C18H20Cl2N4O/c19-15-5-4-14(13-16(15)20)24-11-9-23(10-12-24)8-7-22-18(25)17-3-1-2-6-21-17/h1-6,13H,7-12H2,(H,22,25)

Standard InChI Key:  WJTVOECAMUQNOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208744

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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: 379.29

Molecular Weight (Monoisotopic): 378.1014

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 3.18

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -2.17

References

1. Fiorino F, Magli E, Kędzierska E, Ciano A, Corvino A, Severino B, Perissutti E, Frecentese F, Di Vaio P, Saccone I, Izzo AA, Capasso R, Massarelli P, Rossi I, Orzelska-Gòrka J, Kotlińska JH, Santagada V, Caliendo G..  (2017)  New 5-HT1A, 5HT2A and 5HT2C receptor ligands containing a picolinic nucleus: Synthesis, in vitro and in vivo pharmacological evaluation.,  25  (20): [PMID:28943244] [10.1016/j.bmc.2017.09.018]

Source

Source(1):

• Scientific Literature