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

ID: ALA2425262

Chembl Id: CHEMBL2425262

PubChem CID: 73353767

Max Phase: Preclinical

Molecular Formula: C48H33N3O6

Molecular Weight: 747.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C48H33N3O6/c52-43(37-10-4-1-5-11-37)31-22-34-16-25-40(26-17-34)55-46-49-47(56-41-27-18-35(19-28-41)23-32-44(53)38-12-6-2-7-13-38)51-48(50-46)57-42-29-20-36(21-30-42)24-33-45(54)39-14-8-3-9-15-39/h1-33H/b31-22+,32-23+,33-24+

Standard InChI Key:  CGAHMTDLELDWOG-IJIICWQTSA-N

Alternative Forms

1. Parent:

   

   ALA2425262

   (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-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: 747.81

Molecular Weight (Monoisotopic): 747.2369

AlogP: 10.94

#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: 12.14

CX LogD: 12.14

Aromatic Rings: 7

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -0.18

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