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

ID: ALA2425269

Chembl Id: CHEMBL2425269

PubChem CID: 73355294

Max Phase: Preclinical

Molecular Formula: C54H45N3O12

Molecular Weight: 927.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)n3)cc2)cc1OC

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

Standard InChI Key:  KSGOIKFHUWDPGR-FLHPZXMHSA-N

Alternative Forms

1. Parent:

   

   ALA2425269

   (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-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: 0

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 0

#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