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

ID: ALA5198967

PubChem CID: 162975524

Max Phase: Preclinical

Molecular Formula: C16H18N2

Molecular Weight: 238.33

Names and Identifiers

Canonical SMILES:  CC(C)CCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3

Standard InChI Key:  YTWNOWLPEYGOME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9223   -0.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.0890    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
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198967

   ---

Molecule Features

Natural Product: Yes

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: 13.64

CX Basic pKa: 5.76

CX LogP: 3.88

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.60

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