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

ID: ALA382869

Chembl Id: CHEMBL382869

Cas Number: 84688-79-9

PubChem CID: 3093041

Max Phase: Preclinical

Molecular Formula: C23H18Br2N6O

Molecular Weight: 554.25

Molecule Type: Small molecule

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

Alternative Forms

1. Parent:

   

   ALA382869

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

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: 554.25

Molecular Weight (Monoisotopic): 551.9909

AlogP: 6.83

#Rotatable Bonds: 7

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: 11.89

CX Basic pKa: 4.13

CX LogP: 7.31

CX LogD: 7.31

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.22

Np 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

Source(1):

• Scientific Literature