US9394303, 55

ID: ALA3964397

PubChem CID: 118424708

Max Phase: Preclinical

Molecular Formula: C27H20FN3O3

Molecular Weight: 453.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12

Standard InChI:  InChI=1S/C27H20FN3O3/c1-17-25-23(27(32)33)15-24(19-9-11-20(28)12-10-19)29-26(25)31(30-17)16-18-7-13-22(14-8-18)34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,32,33)

Standard InChI Key:  JRHCWMGLWITZHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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
    3.8794   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0067    7.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 31 33  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3964397

   6-(4-Fluorophenyl)-3-methyl-1-[(4-phenoxyphenyl)methyl]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: 453.47

Molecular Weight (Monoisotopic): 453.1489

AlogP: 6.08

#Rotatable Bonds: 6

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.52

CX Basic pKa: 1.86

CX LogP: 5.61

CX LogD: 2.39

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.48

References

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

Source

Source(1):

• BindingDB Database