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

ID: ALA2425267

Chembl Id: CHEMBL2425267

PubChem CID: 73349228

Max Phase: Preclinical

Molecular Formula: C51H39N3O9

Molecular Weight: 837.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)n3)cc2)cc1

Standard InChI:  InChI=1S/C51H39N3O9/c1-58-40-25-13-37(14-26-40)46(55)31-10-34-4-19-43(20-5-34)61-49-52-50(62-44-21-6-35(7-22-44)11-32-47(56)38-15-27-41(59-2)28-16-38)54-51(53-49)63-45-23-8-36(9-24-45)12-33-48(57)39-17-29-42(60-3)30-18-39/h4-33H,1-3H3/b31-10+,32-11+,33-12+

Standard InChI Key:  DZRNPZSJTSDRRJ-GYDCIQBASA-N

Alternative Forms

1. Parent:

   

   ALA2425267

   (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)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: 837.89

Molecular Weight (Monoisotopic): 837.2686

AlogP: 10.96

#Rotatable Bonds: 18

Polar Surface Area: 145.26

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.67

CX LogD: 11.67

Aromatic Rings: 7

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -0.15

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