N2-(4-(4-chlorophenyl)thiazol-2-yl)-N4-phenyl-1,3,5-triazine-2,4,6-triamine

ID: ALA4566079

PubChem CID: 71593877

Max Phase: Preclinical

Molecular Formula: C18H14ClN7S

Molecular Weight: 395.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2ccccc2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1

Standard InChI:  InChI=1S/C18H14ClN7S/c19-12-8-6-11(7-9-12)14-10-27-18(22-14)26-17-24-15(20)23-16(25-17)21-13-4-2-1-3-5-13/h1-10H,(H4,20,21,22,23,24,25,26)

Standard InChI Key:  WJZHKBUPGSJQGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.5138   -8.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -9.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -8.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -7.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -9.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -9.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400  -10.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -6.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229   -6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -6.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051   -5.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -5.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485   -4.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961   -3.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -10.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325  -11.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508  -11.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464  -10.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1252   -2.4682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 16  1  0
  9 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 19 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566079

   N4-[4-(4-chlorophenyl)thiazol-2-yl]-N2-phenyl-1,3,5-triazine-2,4,6-triamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.88

Molecular Weight (Monoisotopic): 395.0720

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 101.64

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.15

CX Basic pKa: 5.41

CX LogP: 5.52

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -1.80

References

1. Liu H, Long S, Rakesh KP, Zha GF..  (2020)  Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents.,  185  [PMID:31675510] [10.1016/j.ejmech.2019.111804]

Source

Source(1):

• Scientific Literature