US9394303, 58

ID: ALA3940204

PubChem CID: 118423451

Max Phase: Preclinical

Molecular Formula: C29H21N3O4

Molecular Weight: 475.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(Cc2ccc(Oc3cccc4ccccc34)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12

Standard InChI:  InChI=1S/C29H21N3O4/c1-18-27-23(29(33)34)16-24(26-10-5-15-35-26)30-28(27)32(31-18)17-19-11-13-21(14-12-19)36-25-9-4-7-20-6-2-3-8-22(20)25/h2-16H,17H2,1H3,(H,33,34)

Standard InChI Key:  MFKDCHRPNIENCR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.7802    3.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4564    3.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    4.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5101    6.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395    7.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    8.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    8.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    4.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227    3.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0132    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3127    4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  9 21  1  0
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  4 23  1  0
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 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  2  0
 31  2  1  0
 31 23  1  0
 25 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3940204

   6-(Furan-2-yl)-3-methyl-1-[(4-naphthalen-1-yloxyphenyl)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: 475.50

Molecular Weight (Monoisotopic): 475.1532

AlogP: 6.69

#Rotatable Bonds: 6

Polar Surface Area: 90.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.51

CX Basic pKa: 1.78

CX LogP: 5.52

CX LogD: 2.29

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.38

References

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

Source

Source(1):

• BindingDB Database