1-(5-methyl-1H-imidazol-4-yl)-9H-pyrido[3,4-b]indole

ID: ALA5200447

Max Phase: Preclinical

Molecular Formula: C15H12N4

Molecular Weight: 248.29

Names and Identifiers

Canonical SMILES:  Cc1[nH]cnc1-c1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C15H12N4/c1-9-13(18-8-17-9)15-14-11(6-7-16-15)10-4-2-3-5-12(10)19-14/h2-8,19H,1H3,(H,17,18)

Standard InChI Key:  JYMJXRXSEUMGMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.6548    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -1.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  2  0
  9  8  1  0
  5  9  1  0
  7 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 13 14  1  0
 15 14  2  0
 15 16  1  0
 16 17  1  0
 18 17  2  0
 14 18  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200447

   ---

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: 248.29

Molecular Weight (Monoisotopic): 248.1062

AlogP: 3.41

#Rotatable Bonds: 1

Polar Surface Area: 57.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.36

CX Basic pKa: 3.97

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: 0.01

References

1. Aaghaz S, Sharma K, Jain R, Kamal A..  (2021)  β-Carbolines as potential anticancer agents.,  216  [PMID:33684825] [10.1016/j.ejmech.2021.113321]

2. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

3. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature