NA

ID: ALA4537358

PubChem CID: 155548410

Max Phase: Preclinical

Molecular Formula: C19H14FN5O2

Molecular Weight: 363.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cn(-c2ccc(F)cc2)nn1)C(=O)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H14FN5O2/c20-12-5-7-14(8-6-12)25-11-13(23-24-25)9-22-19(27)18(26)16-10-21-17-4-2-1-3-15(16)17/h1-8,10-11,21H,9H2,(H,22,27)

Standard InChI Key:  HZYBDYIAQDEGHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   16.8595   -4.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5675   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2758   -4.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2758   -5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5700   -5.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595   -5.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0543   -5.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5358   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0544   -4.4317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2623   -6.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0543   -6.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6341   -6.1798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261   -6.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0060   -5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8766   -5.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052   -4.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1847   -5.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8145   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9766   -5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1891   -4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9779   -4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5539   -4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3455   -5.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5559   -5.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3459   -4.3666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2663   -7.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6866   -7.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  8  7  2  0
  9  8  1  0
  3  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 19 17  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 22 25  1  0
 11 26  2  0
 10 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537358

   ---

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: 363.35

Molecular Weight (Monoisotopic): 363.1132

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.81

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature