3,3',3''-(4,4',4''-(1,3,5-triazine-2,4,6-triyl)tris(oxy)tris(benzene-4,1-diyl))tris(1-p-tolylprop-2-en-1-one)

ID: ALA2425261

Chembl Id: CHEMBL2425261

PubChem CID: 73350811

Max Phase: Preclinical

Molecular Formula: C51H39N3O6

Molecular Weight: 789.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1

Standard InChI:  InChI=1S/C51H39N3O6/c1-34-4-19-40(20-5-34)46(55)31-16-37-10-25-43(26-11-37)58-49-52-50(59-44-27-12-38(13-28-44)17-32-47(56)41-21-6-35(2)7-22-41)54-51(53-49)60-45-29-14-39(15-30-45)18-33-48(57)42-23-8-36(3)9-24-42/h4-33H,1-3H3/b31-16+,32-17+,33-18+

Standard InChI Key:  QIJHWZLIHXSPIZ-HZAPWMNRSA-N

Alternative Forms

1. Parent:

   

   ALA2425261

   (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)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: 789.89

Molecular Weight (Monoisotopic): 789.2839

AlogP: 11.86

#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: 13.68

CX LogD: 13.68

Aromatic Rings: 7

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -0.22

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