US9394303, 3

ID: ALA3971317

Cas Number: 893645-73-3

PubChem CID: 16227715

Product Number: F354859, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H11N3O3

Molecular Weight: 257.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)O)c12

Standard InChI:  InChI=1S/C13H11N3O3/c1-7-11-8(13(17)18)6-9(10-4-3-5-19-10)14-12(11)16(2)15-7/h3-6H,1-2H3,(H,17,18)

Standard InChI Key:  SPJRYTCPPQOHCN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.4916   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14  2  1  0
 14  6  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3971317

   6-(2-furyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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: 257.25

Molecular Weight (Monoisotopic): 257.0800

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 81.15

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: 1.92

CX LogP: 1.30

CX LogD: -1.92

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.98

References

1.  (2016)  Small molecule inhibitors of MCL-1 and uses thereof, 

Source

Source(1):

• BindingDB Database