4-(3-methylphenyl)-1-[4-(1-methyl-1H-pyrazol-4-yl)benzyl]-1H-1,2,3-triazole

ID: ALA4436670

PubChem CID: 152015157

Max Phase: Preclinical

Molecular Formula: C20H19N5

Molecular Weight: 329.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)c1

Standard InChI:  InChI=1S/C20H19N5/c1-15-4-3-5-18(10-15)20-14-25(23-22-20)12-16-6-8-17(9-7-16)19-11-21-24(2)13-19/h3-11,13-14H,12H2,1-2H3

Standard InChI Key:  UJNGCJHVITVOEU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   37.9387  -17.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6452  -18.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3509  -17.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3482  -16.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6340  -16.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9313  -16.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0539  -16.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7641  -16.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7678  -17.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5495  -17.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0289  -17.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5435  -16.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8461  -17.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2541  -17.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0705  -17.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4767  -17.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0605  -16.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2454  -16.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2334  -18.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2325  -18.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4503  -17.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9677  -18.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4517  -19.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1505  -18.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4633  -15.7911    0.0000 C   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:

   

   ALA4436670

   ---

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: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -2.16

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