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

ID: ALA2425268

Chembl Id: CHEMBL2425268

PubChem CID: 73346184

Max Phase: Preclinical

Molecular Formula: C54H45N3O12

Molecular Weight: 927.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)n3)cc2)c1

Standard InChI:  InChI=1S/C54H45N3O12/c1-61-40-22-28-49(64-4)43(31-40)46(58)25-13-34-7-16-37(17-8-34)67-52-55-53(68-38-18-9-35(10-19-38)14-26-47(59)44-32-41(62-2)23-29-50(44)65-5)57-54(56-52)69-39-20-11-36(12-21-39)15-27-48(60)45-33-42(63-3)24-30-51(45)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+

Standard InChI Key:  GCRUHXHQHFMVBK-FLHPZXMHSA-N

Alternative Forms

1. Parent:

   

   ALA2425268

   (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)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: 927.96

Molecular Weight (Monoisotopic): 927.3003

AlogP: 10.99

#Rotatable Bonds: 21

Polar Surface Area: 172.95

Molecular Species: NEUTRAL

HBA: 15

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.20

CX LogD: 11.20

Aromatic Rings: 7

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.14

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