N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide

ID: ALA5276200

Max Phase: Preclinical

Molecular Formula: C19H15BrN2

Molecular Weight: 271.34

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1

Standard InChI:  InChI=1S/C19H14N2.BrH/c1-2-6-17(7-3-1)20-18-10-9-15-14-21-11-5-4-8-19(21)13-16(15)12-18;/h1-14H;1H

Standard InChI Key:  VQLUGIJUSZHXJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1021   -0.9910    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  2  7  1  0
  7  6  2  0
  4  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  5 11  1  0
  9 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
M  CHG  2   1  -1   5   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.34

Molecular Weight (Monoisotopic): 271.1230

AlogP: 4.32

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.42

Np Likeness Score: -0.49

References

1. Singh R, Salunke DB..  (2021)  Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors.,  211  [PMID:33341650] [10.1016/j.ejmech.2020.113071]

Source

Source(1):

• Scientific Literature