US9394303, 15

ID: ALA3895430

PubChem CID: 118414945

Max Phase: Preclinical

Molecular Formula: C26H22N4O4

Molecular Weight: 454.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(NCc3ccco3)cc(C(=O)O)c12

Standard InChI:  InChI=1S/C26H22N4O4/c1-17-24-22(26(31)32)14-23(27-15-21-8-5-13-33-21)28-25(24)30(29-17)16-18-9-11-20(12-10-18)34-19-6-3-2-4-7-19/h2-14H,15-16H2,1H3,(H,27,28)(H,31,32)

Standard InChI Key:  FQUXGDMDQZSGRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8807   -5.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 31 32  2  0
 31 33  1  0
 30 34  2  0
 34  2  1  0
 34 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3895430

   6-((Furan-2-ylmethyl)amino)-3-methyl-1-(4-phenoxybenzyl)-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: 454.49

Molecular Weight (Monoisotopic): 454.1641

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 102.41

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.26

CX Basic pKa: 1.98

CX LogP: 4.44

CX LogD: 1.44

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.45

References

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

Source

Source(1):

• BindingDB Database