SID85147434

ID: ALA1602252

PubChem CID: 44143214

Max Phase: Preclinical

Molecular Formula: C16H11F3N2O3

Molecular Weight: 222.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.Oc1cc(-c2cccnc2)cc2cccnc12

Standard InChI:  InChI=1S/C14H10N2O.C2HF3O2/c17-13-8-12(11-4-1-5-15-9-11)7-10-3-2-6-16-14(10)13;3-2(4,5)1(6)7/h1-9,17H;(H,6,7)

Standard InChI Key:  BMTSJDOSCOIYID-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.4434   -1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  4  2  0
  2 14  1  0
  3 12  2  0
  3 17  1  0
  4  5  1  0
  4  7  1  0
  5  8  1  0
  5 11  2  0
  6  8  2  0
  6  9  1  0
  6 10  1  0
  7  9  2  0
 10 12  1  0
 10 13  2  0
 11 15  1  0
 13 16  1  0
 14 15  2  0
 16 17  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 23 24  1  0
M  END

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: 222.25

Molecular Weight (Monoisotopic): 222.0793

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.12

CX Basic pKa: 5.02

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays