ID: ALA3188567

Max Phase: Preclinical

Molecular Formula: C24H33N3O3

Molecular Weight: 411.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NC(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)

Standard InChI Key:  FHLVOZBERTUZSC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 411.55

Molecular Weight (Monoisotopic): 411.2522

AlogP: 3.70

#Rotatable Bonds: 8

Polar Surface Area: 63.69

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 2.77

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

2. Bollinger SR, Engers DW, Ennis EA, Wright J, Locuson CW, Lindsley CW, Blakely RD, Hopkins CR..  (2015)  Synthesis and structure-activity relationships of a series of 4-methoxy-3-(piperidin-4-yl)oxy benzamides as novel inhibitors of the presynaptic choline transporter.,  25  (8): [PMID:25801932] [10.1016/j.bmcl.2015.02.058]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays