2-Propyl-2H-benzotriazole

ID: ALA4087253

Cas Number: 16584-03-5

PubChem CID: 4311536

Max Phase: Preclinical

Molecular Formula: C9H11N3

Molecular Weight: 161.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1nc2ccccc2n1

Standard InChI:  InChI=1S/C9H11N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h3-6H,2,7H2,1H3

Standard InChI Key:  MNTRQYJOOUIDTM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   11.2723   -2.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439   -2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521   -1.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4912   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4807   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7960   -3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9796   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7967   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0
  1  2  1  0
  2  3  1  0
  3  5  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4087253

   2-Propylbenzotriazole

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: 161.21

Molecular Weight (Monoisotopic): 161.0953

AlogP: 1.84

#Rotatable Bonds: 2

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: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.67

Np Likeness Score: -1.27

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