(S)-1-(7-(1-methoxyethyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(5-(trifluoromethyl)pyridin-3-yl)urea

ID: ALA3806279

PubChem CID: 127050189

Max Phase: Preclinical

Molecular Formula: C17H17F3N6O2

Molecular Weight: 394.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(C)nn12

Standard InChI:  InChI=1S/C17H17F3N6O2/c1-9-4-14-22-8-13(15(10(2)28-3)26(14)25-9)24-16(27)23-12-5-11(6-21-7-12)17(18,19)20/h4-8,10H,1-3H3,(H2,23,24,27)/t10-/m0/s1

Standard InChI Key:  JOGWVUWPXPMYRQ-JTQLQIEISA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    0.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8219   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0978    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7911    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758    3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8084    3.6720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    3.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629    4.2606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 20  1  0
  4 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
  8 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3806279

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.36

Molecular Weight (Monoisotopic): 394.1365

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 93.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 3.33

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -2.04

References

1. Abdel-Magid AF..  (2016)  MALT1 Inhibitors May Potentially Treat Lymphomas and Autoimmune Disorders.,  7  (3): [PMID:26985302] [10.1021/acsmedchemlett.6b00015]

Source

Source(1):

• Scientific Literature