1-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-3-(4-chlorophenyl)prop-2-en-1-one

ID: ALA575556

PubChem CID: 45482972

Max Phase: Preclinical

Molecular Formula: C30H23ClN6O

Molecular Weight: 519.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C30H23ClN6O/c31-23-16-11-21(12-17-23)13-20-27(38)22-14-18-26(19-15-22)34-30-36-28(32-24-7-3-1-4-8-24)35-29(37-30)33-25-9-5-2-6-10-25/h1-20H,(H3,32,33,34,35,36,37)/b20-13+

Standard InChI Key:  NKKZKRKYUXAOME-DEDYPNTBSA-N

Molfile:  

     RDKit          2D

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   10.3574    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3549    1.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4946    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2019    3.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9293   -1.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047   -0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4984    1.1094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
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  5  6  2  0
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  3  4  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA575556

   (E)-3-(4-chlorophenyl)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one

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: 519.01

Molecular Weight (Monoisotopic): 518.1622

AlogP: 7.65

#Rotatable Bonds: 9

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa: 4.19

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.63

References

1. Solankee A, Kapadia K, Ana Cirić, Soković M, Doytchinova I, Geronikaki A..  (2010)  Synthesis of some new S-triazine based chalcones and their derivatives as potent antimicrobial agents.,  45  (2): [PMID:19926364] [10.1016/j.ejmech.2009.10.037]

Source

Source(1):

• Scientific Literature