US9321760, 115

ID: ALA3987086

PubChem CID: 89446794

Max Phase: Preclinical

Molecular Formula: C32H43N9

Molecular Weight: 553.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(N2CCNCC2)nc1

Standard InChI:  InChI=1S/C32H43N9/c33-31-30(27-8-9-29(35-21-27)40-14-10-34-11-15-40)32(37-23-36-31)41-18-16-39(17-19-41)28(22-38-12-3-13-38)26-7-6-24-4-1-2-5-25(24)20-26/h6-9,20-21,23,28,34H,1-5,10-19,22H2,(H2,33,36,37)

Standard InChI Key:  JXBMYCSYZAIJTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  6 29  2  0
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 33 34  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3987086

   6-[4-[2-(Azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-4-amine

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: 553.76

Molecular Weight (Monoisotopic): 553.3641

AlogP: 2.98

#Rotatable Bonds: 7

Polar Surface Area: 89.68

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.92

CX LogP: 4.10

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.46

Np Likeness Score: -1.21

References

1.  (2016)  Aminopyrimidine derivatives for use as modulators of kinase activity, 

Source

Source(1):

• BindingDB Database