TPn_004

ID: ALA4589954

PubChem CID: 155567827

Max Phase: Preclinical

Molecular Formula: C13H8F3N3

Molecular Weight: 263.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(-c2ccccc2)c2nncn2c1

Standard InChI:  InChI=1S/C13H8F3N3/c14-13(15,16)10-6-11(9-4-2-1-3-5-9)12-18-17-8-19(12)7-10/h1-8H

Standard InChI Key:  MJRGVNWVYDTECT-UHFFFAOYSA-N

Molfile:  

C13H8F3N3
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   15.2473  -13.1841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8206  -12.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9734  -12.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3999  -13.1806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967  -10.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557  -10.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9393   -9.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977   -9.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7710  -10.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300  -10.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -9.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422   -8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832   -8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2232   -7.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3917   -6.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5547   -7.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1049   -8.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8213   -9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19  5  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4589954

   TPn-004

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: 263.22

Molecular Weight (Monoisotopic): 263.0670

AlogP: 3.42

#Rotatable Bonds: 1

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.46

References

1. SGC Frankfurt.  (2021)  Data for DCP probe TP-004,  [10.6019/CHEMBL4507303]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt