8-fluoro-5H-pyrido[4,3-b]indole

ID: ALA4863376

PubChem CID: 604196

Max Phase: Preclinical

Molecular Formula: C11H7FN2

Molecular Weight: 186.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc2[nH]c3ccncc3c2c1

Standard InChI:  InChI=1S/C11H7FN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-6,14H

Standard InChI Key:  XDMDASHVJGGFLB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   39.7766  -17.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1109  -16.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3654  -15.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8210  -15.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0219  -15.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7701  -16.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3162  -16.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1772  -15.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4306  -16.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2258  -16.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7684  -16.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5102  -15.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7156  -15.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4749  -14.9364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  8  3  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863376

   Pyrido[4,3-b]indole, 8-fluoro-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 186.19

Molecular Weight (Monoisotopic): 186.0593

AlogP: 2.86

#Rotatable Bonds: ┄

Polar Surface Area: 28.68

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 8.69

CX LogP: 2.02

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -0.95

References

1. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T..  (2021)  Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors.,  46  [PMID:34391122] [10.1016/j.bmc.2021.116355]

Source

Source(1):

• Scientific Literature