ID: ALA2402558

Max Phase: Preclinical

Molecular Formula: C18H18ClNO5

Molecular Weight: 273.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(COC2(c3ccccc3)CNC2)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C16H16ClNO.C2H2O4/c17-15-8-6-13(7-9-15)10-19-16(11-18-12-16)14-4-2-1-3-5-14;3-1(4)2(5)6/h1-9,18H,10-12H2;(H,3,4)(H,5,6)

Standard InChI Key:  JQEBDWAUEZZFGQ-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: 273.76

Molecular Weight (Monoisotopic): 273.0920

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 21.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.13

CX LogP: 3.63

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -0.08

References

1. Thaxton A, Izenwasser S, Wade D, Stevens ED, Mobley DL, Jaber V, Lomenzo SA, Trudell ML..  (2013)  3-Aryl-3-arylmethoxyazetidines. A new class of high affinity ligands for monoamine transporters.,  23  (15): [PMID:23806554] [10.1016/j.bmcl.2013.05.071]

Source

Source(1):

• Scientific Literature