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Compounds
ALA2425265

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

ID: ALA2425265

Chembl Id: CHEMBL2425265

PubChem CID: 73346183

Max Phase: Preclinical

Molecular Formula: C48H30N6O12

Molecular Weight: 882.80

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1

Standard InChI: InChI=1S/C48H30N6O12/c55-43(34-10-16-37(17-11-34)52(58)59)28-7-31-1-22-40(23-2-31)64-46-49-47(65-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(19-13-35)53(60)61)51-48(50-46)66-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(21-15-36)54(62)63/h1-30H/b28-7+,29-8+,30-9+

Standard InChI Key: NMDBAXKMENFJSE-RVDOLHKDSA-N

Alternative Forms

Parent:

ALA2425265
(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

Associated Targets(non-human)

Proteus vulgaris (5823 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pectobacterium carotovorum (295 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alternaria (24 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Curvularia (47 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 882.80	Molecular Weight (Monoisotopic): 882.1922	AlogP: 10.66	#Rotatable Bonds: 18
Polar Surface Area: 246.99	Molecular Species: NEUTRAL	HBA: 15	HBD: 0
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 3
CX Acidic pKa:	CX Basic pKa:	CX LogP: 11.96	CX LogD: 11.96
Aromatic Rings: 7	Heavy Atoms: 66	QED Weighted: 0.03	Np Likeness Score: -0.31

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