7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]indol-2-ium

ID: ALA5286201

Max Phase: Preclinical

Molecular Formula: C15H19N2O+

Molecular Weight: 243.33

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c(n(C)c2c1)C(C)=[N+](C)CC3

Standard InChI:  InChI=1S/C15H19N2O/c1-10-15-13(7-8-16(10)2)12-6-5-11(18-4)9-14(12)17(15)3/h5-6,9H,7-8H2,1-4H3/q+1

Standard InChI Key:  BFEGIYKTVGATBR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.6220    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  2  0
  9  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
  9 17  1  0
 12 18  1  0
M  CHG  1  12   1
M  END

Alternative Forms

1. Parent:

   

   ALA5286201

   ---

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: 243.33

Molecular Weight (Monoisotopic): 243.1492

AlogP: 2.19

#Rotatable Bonds: 1

Polar Surface Area: 17.17

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.62

CX LogD: -1.62

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: 0.48

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature