1-(3-(aminomethyl)phenyl)-N5-(5-(((cyclopropylmethyl)amino)(phenyl)methyl)-2-fluorophenyl)-1H-pyrazole-3,5-dicarboxamide

ID: ALA5283976

Max Phase: Preclinical

Molecular Formula: C29H29FN6O2

Molecular Weight: 512.59

Names and Identifiers

Canonical SMILES:  NCc1cccc(-n2nc(C(N)=O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1

Standard InChI:  InChI=1S/C29H29FN6O2/c30-23-12-11-21(27(33-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)34-29(38)26-15-25(28(32)37)35-36(26)22-8-4-5-19(13-22)16-31/h1-8,11-15,18,27,33H,9-10,16-17,31H2,(H2,32,37)(H,34,38)

Standard InChI Key:  UMNCVWUVWBVXCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.9330    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    1.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    2.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.9436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -2.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -1.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    3.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    4.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 16 21  1  0
  6 22  1  0
 22 23  1  0
  9 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  0
 30 31  1  0
 29 31  1  0
 32 26  2  0
 33 32  1  0
 34 33  2  0
 35 34  1  0
 36 35  2  0
 26 36  1  0
 24 37  1  0
 24 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283976

   ---

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: 512.59

Molecular Weight (Monoisotopic): 512.2336

AlogP: 3.91

#Rotatable Bonds: 10

Polar Surface Area: 128.06

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.89

CX Basic pKa: 9.31

CX LogP: 3.70

CX LogD: 0.76

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.55

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