ID: ALA3303792

Max Phase: Preclinical

Molecular Formula: C22H31N3O4

Molecular Weight: 401.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCCCC1

Standard InChI:  InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)

Standard InChI Key:  UFFYJUZFFYYLGA-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: 401.51

Molecular Weight (Monoisotopic): 401.2315

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 76.83

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: 8.33

CX LogP: 2.99

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.51

References

1. 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(1):

• Scientific Literature