5-(1H-indol-3-yl)-1-methyl-1H-benzo[d][1,2,3]triazole

ID: ALA4863714

PubChem CID: 164621685

Max Phase: Preclinical

Molecular Formula: C15H12N4

Molecular Weight: 248.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21

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

Standard InChI Key:  GYIIYUYSRRMECT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   20.7090  -11.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7079  -12.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4159  -12.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4141  -11.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1227  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1275  -12.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9076  -12.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3849  -12.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8998  -11.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1478  -10.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9479  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8435   -9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5991  -10.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6479   -9.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1930   -9.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9376   -9.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526   -8.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0555   -8.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7233   -7.7026    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  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 15  1  0
 14 12  1  0
 12 13  2  0
 13 10  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863714

   ---

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: 248.29

Molecular Weight (Monoisotopic): 248.1062

AlogP: 3.12

#Rotatable Bonds: 1

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.34

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: -1.11

References

1. Kozlova A, Thabault L, Liberelle M, Klaessens S, Prévost JRC, Mathieu C, Pilotte L, Stroobant V, Van den Eynde B, Frédérick R..  (2021)  Rational Design of Original Fused-Cycle Selective Inhibitors of Tryptophan 2,3-Dioxygenase.,  64  (15.0): [PMID:34338527] [10.1021/acs.jmedchem.1c00323]

Source

Source(1):

• Scientific Literature