US9452998, 46

ID: ALA3984009

PubChem CID: 118873349

Max Phase: Preclinical

Molecular Formula: C28H32N10O2

Molecular Weight: 540.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)nc4ccccc34)cnc2N)CC1

Standard InChI:  InChI=1S/C28H32N10O2/c1-28(30)8-11-37(12-9-28)21-7-4-10-31-25(21)36-26(39)23-24(29)32-17-20(33-23)22-18-5-2-3-6-19(18)34-27(35-22)38-13-15-40-16-14-38/h2-7,10,17H,8-9,11-16,30H2,1H3,(H2,29,32)(H,31,36,39)

Standard InChI Key:  OWWZQKFMHXISPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.4963   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
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 15 16  1  0
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 16 18  1  0
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 19 20  1  0
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 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 25  1  0
 34 29  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984009

   ---

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: 540.63

Molecular Weight (Monoisotopic): 540.2710

AlogP: 2.47

#Rotatable Bonds: 5

Polar Surface Area: 161.30

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.24

CX Basic pKa: 10.27

CX LogP: 2.85

CX LogD: 0.20

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.07

References

1.  (2016)  Protein kinase C inhibitors and methods of their use, 

Source

Source(1):

• BindingDB Database