US8703771, 4

ID: ALA3690075

PubChem CID: 46830971

Max Phase: Preclinical

Molecular Formula: C32H35N7O

Molecular Weight: 533.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCc3cc(C(=O)Nc4ccc(C)c(Nc5nccc(-c6cccnc6)n5)c4)ccc32)CC1

Standard InChI:  InChI=1S/C32H35N7O/c1-3-38-15-17-39(18-16-38)30-11-8-23-19-24(7-10-27(23)30)31(40)35-26-9-6-22(2)29(20-26)37-32-34-14-12-28(36-32)25-5-4-13-33-21-25/h4-7,9-10,12-14,19-21,30H,3,8,11,15-18H2,1-2H3,(H,35,40)(H,34,36,37)

Standard InChI Key:  JVGNHFZOVWJKER-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5920    7.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    8.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
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 26 40  2  0
 40 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3690075

   1-(4-ethylpiperazin-1-yl)-N-(4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl)-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: 533.68

Molecular Weight (Monoisotopic): 533.2903

AlogP: 5.47

#Rotatable Bonds: 7

Polar Surface Area: 86.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.69

CX Basic pKa: 8.08

CX LogP: 5.28

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.49

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