ID: ALA2203550

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O3

Molecular Weight: 295.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1

Standard InChI:  InChI=1S/C13H14ClN3O3/c14-9-3-11(6-15-5-9)18-8-12-4-13(17-20-12)19-7-10-1-2-16-10/h3-6,10,16H,1-2,7-8H2/t10-/m0/s1

Standard InChI Key:  WDBLHIYRGWVIPR-JTQLQIEISA-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: 295.73

Molecular Weight (Monoisotopic): 295.0724

AlogP: 2.04

#Rotatable Bonds: 6

Polar Surface Area: 69.41

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.64

CX LogP: 1.23

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.35

References

1. Yu LF, Zhang HK, Gunosewoyo H, Kozikowski AP..  (2012)  From α4β2 Nicotinic Ligands to the Discovery of σ1 Receptor Ligands: Pharmacophore Analysis and Rational Design.,  3  (12): [PMID:23641311] [10.1021/ml3002715]

Source

Source(1):

• Scientific Literature