1-Ethyl-1H-benzotriazole

ID: ALA4097403

Cas Number: 16584-05-7

PubChem CID: 27939

Max Phase: Preclinical

Molecular Formula: C8H9N3

Molecular Weight: 147.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nnc2ccccc21

Standard InChI:  InChI=1S/C8H9N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h3-6H,2H2,1H3

Standard InChI Key:  VGCWCUQMEWJQSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.9824  -10.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540  -10.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -9.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013  -10.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -9.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -9.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -9.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957  -10.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061  -11.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460  -11.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080  -12.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4097403

   1-Ethylbenzotriazole

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: 147.18

Molecular Weight (Monoisotopic): 147.0796

AlogP: 1.45

#Rotatable Bonds: 1

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.44

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.61

Np Likeness Score: -2.71

References

1. Singh D, Silakari O..  (2017)  Sodium hydrogen exchanger inhibitory activity of benzotriazole derivatives.,  126  [PMID:27750152] [10.1016/j.ejmech.2016.10.005]

2. Lee, Sunkyung S and 5 more authors.  2005-04-21  (5-Arylfuran-2-ylcarbonyl)guanidines as cardioprotectives through the inhibition of Na+/H+ exchanger isoform-1.  [PMID:15828827]

3. Lee, Sunkyung S and 6 more authors.  2005-06-15  4-Substituted (benzo[b]thiophene-2-carbonyl)guanidines as novel Na+/H+ exchanger isoform-1 (NHE-1) inhibitors.  [PMID:15914000]

4. Huber, John D JD and 19 more authors.  2012-08-23  Identification of a potent sodium hydrogen exchanger isoform 1 (NHE1) inhibitor with a suitable profile for chronic dosing and demonstrated cardioprotective effects in a preclinical model of myocardial infarction in the rat.  [PMID:22803959]

Source

Source(1):

• Scientific Literature