6-(2-(4,5-Dihydro-1H-imidazol-2-ylamino)ethylamino)-3-(4-ethylbenzyl)-1-(4-methoxybenzyl)-1,3,5-triazine2,4(1H,3H)-dione

ID: ALA459142

PubChem CID: 25138122

Max Phase: Preclinical

Molecular Formula: C25H31N7O3

Molecular Weight: 477.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Cn2c(=O)nc(NCCNC3=NCCN3)n(Cc3ccc(OC)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C25H31N7O3/c1-3-18-4-6-19(7-5-18)17-32-24(33)30-23(29-15-14-28-22-26-12-13-27-22)31(25(32)34)16-20-8-10-21(35-2)11-9-20/h4-11H,3,12-17H2,1-2H3,(H2,26,27,28)(H,29,30,33)

Standard InChI Key:  IQQIHJNOLKQKPV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.6188   -7.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -7.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -7.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -6.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -7.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0459   -9.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0405   -7.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -7.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000   -7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -9.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -9.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -7.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -7.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -7.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -7.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -8.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -8.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -7.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -7.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  1  0
  1  6  1  0
 10 18  2  0
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  2  3  1  0
 19 20  2  0
  9 10  1  0
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  3  4  1  0
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  3 11  1  0
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  4  5  2  0
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 11 12  1  0
 15 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
  4 27  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  2  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
 31 32  1  0
  1  2  1  0
 15 16  1  0
  2  8  2  0
 16 17  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA459142

   6-{[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]amino}-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

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: 477.57

Molecular Weight (Monoisotopic): 477.2488

AlogP: 1.03

#Rotatable Bonds: 10

Polar Surface Area: 114.57

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.88

CX LogP: 2.76

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.83

References

1. Balboni G, Lazzari I, Trapella C, Negri L, Lattanzi R, Giannini E, Nicotra A, Melchiorri P, Visentin S, Nuccio CD, Salvadori S..  (2008)  Triazine compounds as antagonists at Bv8-prokineticin receptors.,  51  (23): [PMID:19006379] [10.1021/jm800854e]

Source

Source(1):

• Scientific Literature