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3-(4-methoxyphenyl)-2-(4-nitrophenyl)acrylonitrile

ID: ALA3134410

Chembl Id: CHEMBL3134410

Cas Number: 6582-07-6

PubChem CID: 735105

Max Phase: Preclinical

Molecular Formula: C16H12N2O3

Molecular Weight: 280.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI: InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+

Standard InChI Key: FJBBWHCHJAMHGD-GXDHUFHOSA-N

Parent:

ALA3134410
(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

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

Escherichia coli (133304 Activities)

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

Bacillus subtilis (32866 Activities)

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

supX DNA topoisomerase (69 Activities)

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

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

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

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

Molecular Weight: 280.28	Molecular Weight (Monoisotopic): 280.0848	AlogP: 3.67	#Rotatable Bonds: 4
Polar Surface Area: 76.16	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.81	CX LogD: 3.81
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.37	Np Likeness Score: -1.32

1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12): [PMID:24363888] [10.1039/c3md00238a]

Source(1):