N-(1-Benzyl-1H-pyrazol-3-yl)-2-o-tolyl-acetamide

ID: ALA4215681

PubChem CID: 145973704

Max Phase: Preclinical

Molecular Formula: C19H19N3O

Molecular Weight: 305.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CC(=O)Nc1ccn(Cc2ccccc2)n1

Standard InChI:  InChI=1S/C19H19N3O/c1-15-7-5-6-10-17(15)13-19(23)20-18-11-12-22(21-18)14-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,20,21,23)

Standard InChI Key:  QZMUXWOFSPBIOL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   39.6296   -2.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2926   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0382   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2211   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9667   -2.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9958   -2.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7043   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4112   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7058   -1.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1197   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2553   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5507   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5607   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8569   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1451   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1416   -2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8460   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8249   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5329   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5349   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8230   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1179   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8206   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  2  3  1  0
  1  2  2  0
  3  4  2  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4215681

   ---

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: 305.38

Molecular Weight (Monoisotopic): 305.1528

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 1.06

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.04

References

1. Bezençon O, Heidmann B, Siegrist R, Stamm S, Richard S, Pozzi D, Corminboeuf O, Roch C, Kessler M, Ertel EA, Reymond I, Pfeifer T, de Kanter R, Toeroek-Schafroth M, Moccia LG, Mawet J, Moon R, Rey M, Capeleto B, Fournier E..  (2017)  Discovery of a Potent, Selective T-type Calcium Channel Blocker as a Drug Candidate for the Treatment of Generalized Epilepsies.,  60  (23): [PMID:29116786] [10.1021/acs.jmedchem.7b01236]

Source

Source(1):

• Scientific Literature