1-nonyl-9H-pyrido[3,4-b]indole

ID: ALA5197579

PubChem CID: 168284806

Max Phase: Preclinical

Molecular Formula: C20H26N2

Molecular Weight: 294.44

Names and Identifiers

Canonical SMILES:  CCCCCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3

Standard InChI Key:  KJSXRUNEAOPETH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5930   -0.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    0.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    0.4020    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
  2  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  3  9  1  0
  4 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5197579

   ---

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: 294.44

Molecular Weight (Monoisotopic): 294.2096

AlogP: 6.01

#Rotatable Bonds: 8

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 5.77

CX LogP: 5.82

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 0.46

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