US8703771, 3

ID: ALA3690074

PubChem CID: 46830970

Max Phase: Preclinical

Molecular Formula: C30H31N7O

Molecular Weight: 505.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc3c(c2)CCC3N2CCNCC2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C30H31N7O/c1-20-4-7-24(18-27(20)36-30-33-12-10-26(35-30)23-3-2-11-32-19-23)34-29(38)22-5-8-25-21(17-22)6-9-28(25)37-15-13-31-14-16-37/h2-5,7-8,10-12,17-19,28,31H,6,9,13-16H2,1H3,(H,34,38)(H,33,35,36)

Standard InChI Key:  SZPKERXOPUWUPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.1924   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7897   -3.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1709    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
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 15 16  1  0
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 16 17  2  0
 17  9  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3690074

   N-(4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl)-1-piperazin-1-yl-2,3-dihydro-1H-indene-5-carboxamide

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: 505.63

Molecular Weight (Monoisotopic): 505.2590

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 95.07

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.69

CX Basic pKa: 9.25

CX LogP: 4.54

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.32

References

1.  (2014)  Preparation method of dihydroindene amide compounds, their pharmaceutical compositions containing compounds thereof and use as protein kinases inhibitor, 

Source

Source(1):

• BindingDB Database