(4-(2-methylbenzyl)piperazin-1-yl)(pyridin-3-yl)methanone

ID: ALA4576559

Chembl Id: CHEMBL4576559

PubChem CID: 780117

Max Phase: Preclinical

Molecular Formula: C18H21N3O

Molecular Weight: 295.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CN1CCN(C(=O)c2cccnc2)CC1

Standard InChI:  InChI=1S/C18H21N3O/c1-15-5-2-3-6-17(15)14-20-9-11-21(12-10-20)18(22)16-7-4-8-19-13-16/h2-8,13H,9-12,14H2,1H3

Standard InChI Key:  YPULWTACQLMJFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4576559

   [4-[(2-Methylphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.39

Molecular Weight (Monoisotopic): 295.1685

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.98

CX LogP: 2.14

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.80

References

1. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ..  (2016)  Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).,  59  (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869]

Source

Source(1):

• Scientific Literature