SID103904641

ID: ALA2005375

PubChem CID: 49830534

Max Phase: Preclinical

Molecular Formula: C28H38N6O3

Molecular Weight: 506.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCCC4)cc3OC)nc2N1C1CCCC1

Standard InChI:  InChI=1S/C28H38N6O3/c1-4-22-27(36)33(2)23-17-29-28(32-25(23)34(22)20-12-8-9-13-20)31-21-15-14-18(16-24(21)37-3)26(35)30-19-10-6-5-7-11-19/h14-17,19-20,22H,4-13H2,1-3H3,(H,30,35)(H,29,31,32)

Standard InChI Key:  QPTZMGCTRHKKJD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 22  1  0
  2 32  1  0
  3 30  2  0
  4 10  1  0
  4 12  1  0
  4 14  1  0
  5 11  1  0
  5 13  1  0
  5 21  1  0
  6 10  2  0
  6 15  1  0
  7 15  2  0
  7 16  1  0
  8 15  1  0
  8 20  1  0
  9 30  1  0
  9 31  1  0
 10 11  1  0
 11 16  2  0
 12 13  1  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 17 29  1  0
 18 23  1  0
 19 24  1  0
 20 22  1  0
 20 26  2  0
 22 27  2  0
 23 24  1  0
 25 27  1  0
 25 28  2  0
 25 30  1  0
 26 28  1  0
 31 33  1  0
 31 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005375

   N-cyclohexyl-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide

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: 506.65

Molecular Weight (Monoisotopic): 506.3005

AlogP: 4.80

#Rotatable Bonds: 7

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: 3.66

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.56

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays