5-Chloro-N2-phenyl-N4-(m-tolyl)pyrimidine-2,4-diamine

ID: ALA4878722

PubChem CID: 156768866

Max Phase: Preclinical

Molecular Formula: C17H15ClN4

Molecular Weight: 310.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1

Standard InChI:  InChI=1S/C17H15ClN4/c1-12-6-5-9-14(10-12)20-16-15(18)11-19-17(22-16)21-13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22)

Standard InChI Key:  MKWWAMHXYMNMNC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.5084  -11.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073  -12.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153  -12.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250  -12.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222  -11.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135  -10.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283  -10.9020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6333  -12.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404  -12.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454  -12.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520  -12.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512  -11.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378  -10.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -11.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993  -12.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919  -12.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971  -11.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905  -10.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815  -11.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835  -12.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906  -12.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4602  -12.5404    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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 11 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878722

   ---

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: 310.79

Molecular Weight (Monoisotopic): 310.0985

AlogP: 4.93

#Rotatable Bonds: 4

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 2.76

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.55

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