N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-8-((3-(trifluoromethyl)quinolin-6-yl)methyl)-7H-purin-6-amine

ID: ALA5284917

Max Phase: Preclinical

Molecular Formula: C24H21F3N8

Molecular Weight: 478.48

Names and Identifiers

Canonical SMILES:  Cc1cc(N)nc(C)c1CNc1ncnc2nc(Cc3ccc4ncc(C(F)(F)F)cc4c3)[nH]c12

Standard InChI:  InChI=1S/C24H21F3N8/c1-12-5-19(28)33-13(2)17(12)10-30-22-21-23(32-11-31-22)35-20(34-21)7-14-3-4-18-15(6-14)8-16(9-29-18)24(25,26)27/h3-6,8-9,11H,7,10H2,1-2H3,(H2,28,33)(H2,30,31,32,34,35)

Standard InChI Key:  HKOAPLNESWWJTL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.0670    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2919    0.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8828   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7160   -1.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -2.5562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.5455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.9621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -2.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
  6  7  2  0
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 12 17  1  0
  2 18  1  0
 18 19  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 17 33  1  0
 13 34  1  0
 15 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284917

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.48

Molecular Weight (Monoisotopic): 478.1841

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 118.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.35

CX Basic pKa: 8.14

CX LogP: 3.64

CX LogD: 2.85

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.17

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature