9H-beta-Carboline-6-carbonitrile

ID: ALA81214

Cas Number: 361202-16-6

PubChem CID: 21362669

Max Phase: Preclinical

Molecular Formula: C12H7N3

Molecular Weight: 193.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]c3cnccc3c2c1

Standard InChI:  InChI=1S/C12H7N3/c13-6-8-1-2-11-10(5-8)9-3-4-14-7-12(9)15-11/h1-5,7,15H

Standard InChI Key:  HYOYTXXNDDYLMC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.8792   -0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    2.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  1  1  0
  5  4  2  0
  6  7  3  0
  7 11  1  0
  8  2  1  0
  9 12  2  0
 10  3  1  0
 11 13  1  0
 12  4  1  0
 13 10  2  0
 14  5  1  0
 15  9  1  0
  5  2  1  0
 15 14  2  0
  8 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA81214

   9H-Pyrido[3,4-b]indole-6-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 193.21

Molecular Weight (Monoisotopic): 193.0640

AlogP: 2.59

#Rotatable Bonds: ┄

Polar Surface Area: 52.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: 5.16

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -0.73

References

1. Castro AC, Dang LC, Soucy F, Grenier L, Mazdiyasni H, Hottelet M, Parent L, Pien C, Palombella V, Adams J..  (2003)  Novel IKK inhibitors: beta-carbolines.,  13  (14): [PMID:12824047] [10.1016/s0960-894x(03)00408-6]

Source

Source(1):

• Scientific Literature