US9394303, 5

ID: ALA3962575

Cas Number: 886503-44-2

PubChem CID: 7174598

Product Number: T679361, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H11N3O2

Molecular Weight: 205.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)c2c(C)nn(C)c2n1

Standard InChI:  InChI=1S/C10H11N3O2/c1-5-4-7(10(14)15)8-6(2)12-13(3)9(8)11-5/h4H,1-3H3,(H,14,15)

Standard InChI Key:  RDFKCZQFWJDUEX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    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
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    3.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    3.6026    0.0000 O   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
   -2.7248    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -2.3548    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
    0.0000   -1.5000    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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
 14 15  2  0
 15  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3962575

   1,3,6-trimethyl-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: 205.22

Molecular Weight (Monoisotopic): 205.0851

AlogP: 1.28

#Rotatable Bonds: 1

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.54

CX Basic pKa: 2.07

CX LogP: 0.32

CX LogD: -2.88

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -1.81

References

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

Source

Source(1):

• BindingDB Database