2,4,6-Tris[4'-{1''-(4'''-chlorophenyl)-2''-propenone-3''-yl}-phenoxy]-1,3,5-triazine

ID: ALA2425263

Chembl Id: CHEMBL2425263

PubChem CID: 73346182

Max Phase: Preclinical

Molecular Formula: C48H30Cl3N3O6

Molecular Weight: 851.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)n2)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C48H30Cl3N3O6/c49-37-16-10-34(11-17-37)43(55)28-7-31-1-22-40(23-2-31)58-46-52-47(59-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(50)19-13-35)54-48(53-46)60-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(51)21-15-36/h1-30H/b28-7+,29-8+,30-9+

Standard InChI Key:  FJFRUDFGQBUJDK-RVDOLHKDSA-N

Alternative Forms

1. Parent:

   

   ALA2425263

   (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one

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: 851.14

Molecular Weight (Monoisotopic): 849.1200

AlogP: 12.90

#Rotatable Bonds: 15

Polar Surface Area: 117.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 13.96

CX LogD: 13.96

Aromatic Rings: 7

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -0.27

References

1. Khan FG, Yadav MV, Sagar AD.  (2013)  Synthesis, characterization, and antimicrobial evaluation of novel trichalcones containing core s-triazine moiety,  [10.1007/s00044-013-0837-4]

Source

Source(1):

• Scientific Literature