1-(2-methylbutyl)-9H-pyrido[3,4-b]indole

ID: ALA5174134

PubChem CID: 168276856

Max Phase: Preclinical

Molecular Formula: C16H18N2

Molecular Weight: 238.33

Names and Identifiers

Canonical SMILES:  CCC(C)Cc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C16H18N2/c1-3-11(2)10-15-16-13(8-9-17-15)12-6-4-5-7-14(12)18-16/h4-9,11,18H,3,10H2,1-2H3

Standard InChI Key:  FLTDWYDKRPIGEY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.5235   -0.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  2 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  3 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5174134

   ---

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: 238.33

Molecular Weight (Monoisotopic): 238.1470

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: 5.73

CX LogP: 3.88

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.39

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature