3-(1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-1,2,3-triazol-4-yl)aniline

ID: ALA4516255

PubChem CID: 150746217

Max Phase: Preclinical

Molecular Formula: C19H18N6

Molecular Weight: 330.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1

Standard InChI:  InChI=1S/C19H18N6/c1-24-12-17(10-21-24)15-7-5-14(6-8-15)11-25-13-19(22-23-25)16-3-2-4-18(20)9-16/h2-10,12-13H,11,20H2,1H3

Standard InChI Key:  JUXBIVVGUPTXSZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   27.6784  -23.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3849  -23.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0906  -23.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0880  -22.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737  -21.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6710  -22.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7936  -21.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5038  -22.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5075  -23.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2892  -23.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7686  -22.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2832  -21.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5858  -22.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9938  -23.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8102  -23.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2164  -22.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8002  -21.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9851  -21.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9731  -24.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9722  -23.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1901  -23.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7074  -23.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1914  -24.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8902  -23.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2030  -21.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 17 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516255

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.40

Molecular Weight (Monoisotopic): 330.1593

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 74.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.97

References

1. Shan Y, Si R, Wang J, Zhang Q, Zhou H, Song J, Zhang J, Chen Q..  (2019)  Discovery of novel anti-angiogenesis agents. Part 9: Multiplex inhibitors suppressing compensatory activations of RTKs.,  164  [PMID:30616052] [10.1016/j.ejmech.2018.12.067]

Source

Source(1):

• Scientific Literature