6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA4590917

Cas Number: 3464-80-0

PubChem CID: 4777777

Max Phase: Preclinical

Molecular Formula: C12H14N2

Molecular Weight: 186.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c3c(c2c1)CCNC3

Standard InChI:  InChI=1S/C12H14N2/c1-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3

Standard InChI Key:  LYHQPJGFWRVZED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    7.6711  -14.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6700  -15.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780  -15.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762  -14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848  -14.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897  -15.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662  -14.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540  -14.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8728  -15.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082  -16.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260  -16.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073  -15.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708  -15.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619  -15.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590917

   6-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

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: 186.26

Molecular Weight (Monoisotopic): 186.1157

AlogP: 2.12

#Rotatable Bonds: ┄

Polar Surface Area: 27.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 2.10

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: -0.26

References

1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(1):

• Scientific Literature