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

ID: ALA2425270

Chembl Id: CHEMBL2425270

PubChem CID: 73346185

Max Phase: Preclinical

Molecular Formula: C57H51N3O15

Molecular Weight: 1018.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)n3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C57H51N3O15/c1-64-46-28-37(29-47(65-2)52(46)70-7)43(61)25-16-34-10-19-40(20-11-34)73-55-58-56(74-41-21-12-35(13-22-41)17-26-44(62)38-30-48(66-3)53(71-8)49(31-38)67-4)60-57(59-55)75-42-23-14-36(15-24-42)18-27-45(63)39-32-50(68-5)54(72-9)51(33-39)69-6/h10-33H,1-9H3/b25-16+,26-17+,27-18+

Standard InChI Key:  MZNMUSNIKFQPDK-IBYJIUFVSA-N

Alternative Forms

1. Parent:

   

   ALA2425270

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1018.04

Molecular Weight (Monoisotopic): 1017.3320

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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