N2-(5-(4-Aminopiperidin-1-yl)pyridin-2-yl)-5-chloro-N4-(3-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA4875426

PubChem CID: 156768873

Max Phase: Preclinical

Molecular Formula: C21H21ClF3N7

Molecular Weight: 463.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1

Standard InChI:  InChI=1S/C21H21ClF3N7/c22-17-12-28-20(31-19(17)29-15-3-1-2-13(10-15)21(23,24)25)30-18-5-4-16(11-27-18)32-8-6-14(26)7-9-32/h1-5,10-12,14H,6-9,26H2,(H2,27,28,29,30,31)

Standard InChI Key:  BWFNOCLZALFPLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.5199  -11.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187  -12.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336  -13.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501  -12.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472  -11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318  -11.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602  -11.4736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6652  -13.1308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791  -12.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909  -13.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043  -12.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3728  -11.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038  -13.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896  -12.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192  -13.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202  -13.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258  -12.4092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426  -13.1260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949  -11.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816  -11.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658  -11.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677  -12.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817  -13.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472  -11.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488  -10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220  -11.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351  -11.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288  -10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414  -10.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162  -10.2370    0.0000 N   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
 26 27  1  0
 26 29  1  0
 27 31  1  0
 30 28  1  0
 28 29  1  0
 23 26  1  0
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875426

   ---

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: 463.90

Molecular Weight (Monoisotopic): 463.1499

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 91.99

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 10.02

CX LogP: 4.25

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.74

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