SID103904890

ID: ALA2003817

PubChem CID: 24858860

Max Phase: Preclinical

Molecular Formula: C15H10F3N5O

Molecular Weight: 333.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12

Standard InChI:  InChI=1S/C15H10F3N5O/c16-15(17,18)9-1-2-10-11(3-4-20-12(10)7-9)22-14(24)23-13-8-19-5-6-21-13/h1-8H,(H2,20,21,22,23,24)

Standard InChI Key:  UWQBVYXTLXNIOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
  4 20  2  0
  5 11  1  0
  5 19  2  0
  6 13  1  0
  6 20  1  0
  7 20  1  0
  7 21  1  0
  8 21  1  0
  8 23  2  0
  9 22  1  0
  9 24  2  0
 10 11  1  0
 10 13  1  0
 10 16  2  0
 11 14  2  0
 12 14  1  0
 12 15  1  0
 12 17  2  0
 13 18  2  0
 16 17  1  0
 18 19  1  0
 21 22  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2003817

   1-Pyrazin-2-yl-3-[7-(trifluoromethyl)quinolin-4-yl]urea

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: 333.27

Molecular Weight (Monoisotopic): 333.0837

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 79.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: 4.28

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays