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

ID: ALA5190771

PubChem CID: 168280447

Max Phase: Preclinical

Molecular Formula: C21H28N2

Molecular Weight: 308.47

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C21H28N2/c1-2-3-4-5-6-7-8-9-14-20-21-18(15-16-22-20)17-12-10-11-13-19(17)23-21/h10-13,15-16,23H,2-9,14H2,1H3

Standard InChI Key:  BILWFQCMESRQMN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.6586   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4631   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    0.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.1884    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
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  5  1  1  0
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  5 13  1  0
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 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
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190771

   ---

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: 308.47

Molecular Weight (Monoisotopic): 308.2252

AlogP: 6.40

#Rotatable Bonds: 9

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: 6.26

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: 0.44

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