8-aminobenzo[b]quinolizinium bromide

ID: ALA4534417

PubChem CID: 15509757

Max Phase: Preclinical

Molecular Formula: C13H11BrN2

Molecular Weight: 195.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2cc3cccc[n+]3cc2c1.[Br-]

Standard InChI:  InChI=1S/C13H11N2.BrH/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12;/h1-9H,14H2;1H/q+1;/p-1

Standard InChI Key:  OYSXKPIAAZPMSK-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.4501   -9.2491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.3649   -8.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0746   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0717   -6.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3631   -6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -7.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591   -6.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532   -6.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -8.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462   -7.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -6.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -6.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273   -6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -7.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5399   -8.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7829   -8.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  2  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 16  1  0
M  CHG  2   1  -1  10   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 195.25

Molecular Weight (Monoisotopic): 195.0917

AlogP: 2.16

#Rotatable Bonds: ┄

Polar Surface Area: 30.12

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.41

CX LogP: -0.64

CX LogD: -0.64

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.33

Np Likeness Score: 0.04

References

1. Wang XX, Sun SY, Dong QQ, Wu XX, Tang W, Xing YQ..  (2019)  Recent advances in the discovery of indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.,  10  (10): [PMID:32055299] [10.1039/C9MD00208A]

2. 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