3-(1H-Tetrazol-5-yl)-1H-indole

ID: ALA1812656

PubChem CID: 135637718

Max Phase: Preclinical

Molecular Formula: C9H7N5

Molecular Weight: 185.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(-c3nnn[nH]3)c[nH]c2c1

Standard InChI:  InChI=1S/C9H7N5/c1-2-4-8-6(3-1)7(5-10-8)9-11-13-14-12-9/h1-5,10H,(H,11,12,13,14)

Standard InChI Key:  GFGUGAXVWPVZFQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -4.6573  -18.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584  -19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440  -20.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458  -18.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308  -18.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306  -19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405  -19.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525  -19.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409  -18.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068  -17.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071  -16.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914  -16.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757  -17.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
 10 11  1  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812656

   ---

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: 185.19

Molecular Weight (Monoisotopic): 185.0701

AlogP: 1.35

#Rotatable Bonds: 1

Polar Surface Area: 70.25

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.12

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: -0.25

Aromatic Rings: 3

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: -1.45

References

1. Dolusić E, Larrieu P, Moineaux L, Stroobant V, Pilotte L, Colau D, Pochet L, Van den Eynde B, Masereel B, Wouters J, Frédérick R..  (2011)  Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators.,  54  (15): [PMID:21726069] [10.1021/jm2006782]

Source

Source(1):

• Scientific Literature