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2-(4-(4,6-bis(3,4-difluorophenylamino)-1,3,5-triazin-2-yl)piperazin-1-yl)ethanol

ID: ALA205085

PubChem CID: 44408567

Max Phase: Preclinical

Molecular Formula: C21H21F4N7O

Molecular Weight: 463.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  OCCN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1

Standard InChI:  InChI=1S/C21H21F4N7O/c22-15-3-1-13(11-17(15)24)26-19-28-20(27-14-2-4-16(23)18(25)12-14)30-21(29-19)32-7-5-31(6-8-32)9-10-33/h1-4,11-12,33H,5-10H2,(H2,26,27,28,29,30)

Standard InChI Key:  ZYWXNFFXBKUSNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.6307  -25.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3456  -26.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620  -25.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591  -25.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3438  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159  -26.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018  -25.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2070  -25.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937  -24.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780  -25.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4938  -26.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7771  -26.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413  -23.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256  -23.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265  -22.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9180  -23.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812  -22.2101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633  -24.6757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2105  -27.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080  -26.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955  -25.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7832  -27.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5003  -27.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9271  -27.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6394  -27.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3561  -27.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096  -21.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948  -23.8508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  4  5  2  0
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  9 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  2  0
 19 22  1  0
 10 11  2  0
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  5  6  1  0
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  6  1  2  0
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 24 28  1  0
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 25 26  1  0
 26 14  1  0
 14 27  1  0
 27 28  1  0
  1  2  1  0
 24 29  1  0
  4 14  1  0
 29 30  1  0
  2  7  1  0
 30 31  1  0
  6 15  1  0
 18 32  1  0
  3  4  1  0
 10 33  1  0
M  END

Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

dnaB Replicative DNA helicase (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 463.44Molecular Weight (Monoisotopic): 463.1744AlogP: 3.03#Rotatable Bonds: 7
Polar Surface Area: 89.44Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.10CX Basic pKa: 6.92CX LogP: 4.61CX LogD: 4.48
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.56

References

1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR..  (2006)  Triaminotriazine DNA helicase inhibitors with antibacterial activity.,  16  (5): [PMID:16343901] [10.1016/j.bmcl.2005.11.076]

Source