N2-(4-(4-chlorophenyl)thiazol-2-yl)-6-(phenylthio)-1,3,5-triazine-2,4-diamine

ID: ALA4547598

PubChem CID: 155553513

Max Phase: Preclinical

Molecular Formula: C18H13ClN6S2

Molecular Weight: 412.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Sc2ccccc2)n1

Standard InChI:  InChI=1S/C18H13ClN6S2/c19-12-8-6-11(7-9-12)14-10-26-17(21-14)24-16-22-15(20)23-18(25-16)27-13-4-2-1-3-5-13/h1-10H,(H3,20,21,22,23,24,25)

Standard InChI Key:  ZBPKGMZVCSDSMN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.6308   -7.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6297   -8.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3377   -9.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0474   -8.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0446   -7.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3359   -7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9216   -9.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557   -9.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570   -9.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3335   -6.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400   -6.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7879   -6.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3329   -5.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9221   -5.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1234   -5.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2519   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0656   -4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3957   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9131   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0968   -3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704   -3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0486  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0496  -11.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585  -11.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4679  -11.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4634  -10.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2422   -2.2247    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
 16 17  2  0
 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:

   

   ALA4547598

   ---

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: 412.93

Molecular Weight (Monoisotopic): 412.0332

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 89.61

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.74

CX Basic pKa: 4.65

CX LogP: 6.42

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -2.02

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