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

ID: ALA1812657

PubChem CID: 12015378

Max Phase: Preclinical

Molecular Formula: C10H9N5

Molecular Weight: 199.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(Cc3nnn[nH]3)c[nH]c2c1

Standard InChI:  InChI=1S/C10H9N5/c1-2-4-9-8(3-1)7(6-11-9)5-10-12-14-15-13-10/h1-4,6,11H,5H2,(H,12,13,14,15)

Standard InChI Key:  MJTYMRKMNLLKEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.5277  -18.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266  -19.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414  -19.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396  -18.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550  -18.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552  -19.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457  -19.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340  -18.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453  -18.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000  -17.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382  -17.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235  -17.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378  -17.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660  -16.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455  -16.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  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
  5  6  1  0
 10 11  1  0
 14 15  1  0
 12 13  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 11 12  1  0
 13 14  2  0
 15 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812657

   3-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-indole

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: 199.22

Molecular Weight (Monoisotopic): 199.0858

AlogP: 1.27

#Rotatable Bonds: 2

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: 4.84

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: -0.28

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -1.42

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