Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

1-(4-(4,6-bis(4-bromophenylamino)-1,3,5-triazin-2-ylamino)phenyl)ethanone

ID: ALA382869

Cas Number: 84688-79-9

PubChem CID: 3093041

Max Phase: Preclinical

Molecular Formula: C23H18Br2N6O

Molecular Weight: 554.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(Nc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)cc1

Standard InChI:  InChI=1S/C23H18Br2N6O/c1-14(32)15-2-8-18(9-3-15)26-21-29-22(27-19-10-4-16(24)5-11-19)31-23(30-21)28-20-12-6-17(25)7-13-20/h2-13H,1H3,(H3,26,27,28,29,30,31)

Standard InChI Key:  MAVHNXMRNOODOU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.6765  -16.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777  -16.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372  -17.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538  -16.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509  -16.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354  -15.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925  -17.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067  -16.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015  -16.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149  -15.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308  -16.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288  -16.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148  -17.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689  -17.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330  -14.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828  -14.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819  -13.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968  -13.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111  -13.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060  -14.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905  -14.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828  -16.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947  -17.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081  -16.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073  -16.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870  -15.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765  -16.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205  -15.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363  -16.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181  -14.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275  -13.2864    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455  -15.7523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  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
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  2  0
 14 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  2  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
 27 22  1  0
 13  8  1  0
 25 28  1  0
  1  2  1  0
 28 29  1  0
  4 14  1  0
 28 30  2  0
  2  7  1  0
 19 31  1  0
  6 15  1  0
 11 32  1  0
M  END

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: 554.25Molecular Weight (Monoisotopic): 551.9909AlogP: 6.83#Rotatable Bonds: 7
Polar Surface Area: 91.83Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.89CX Basic pKa: 4.13CX LogP: 7.31CX LogD: 7.31
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.22Np Likeness Score: -0.70

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