5-Chloro-N2-(pyridazin-3yl)-N4-(3-(trifluoromethyl)-phenyl)pyrimidine-2,4-diamine

ID: ALA4875918

PubChem CID: 156768823

Max Phase: Preclinical

Molecular Formula: C15H10ClF3N6

Molecular Weight: 366.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Nc2nc(Nc3cccnn3)ncc2Cl)c1

Standard InChI:  InChI=1S/C15H10ClF3N6/c16-11-8-20-14(23-12-5-2-6-21-25-12)24-13(11)22-10-4-1-3-9(7-10)15(17,18)19/h1-8H,(H2,20,22,23,24,25)

Standard InChI Key:  XBUASUBEROZIQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.1299   -6.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -7.7701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -7.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -6.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -6.1268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -7.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -7.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669   -7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -7.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727   -6.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -6.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -7.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -7.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -8.5824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -7.0534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971   -7.7633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -6.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -6.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875918

   ---

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: 366.73

Molecular Weight (Monoisotopic): 366.0608

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: 2.60

CX LogP: 4.08

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.97

References

1. Chen X, Yan Y, Zhang Z, Zhang F, Liu M, Du L, Zhang H, Shen X, Zhao D, Shi JB, Liu X..  (2021)  Discovery and In Vivo Anti-inflammatory Activity Evaluation of a Novel Non-peptidyl Non-covalent Cathepsin C Inhibitor.,  64  (16.0): [PMID:34374541] [10.1021/acs.jmedchem.1c00104]

Source

Source(1):

• Scientific Literature