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3,3-Bis-(4-isopropoxy-phenyl)-2-phenyl-acrylonitrile

ID: ALA65179

Chembl Id: CHEMBL65179

PubChem CID: 14537250

Max Phase: Preclinical

Molecular Formula: C27H27NO2

Molecular Weight: 397.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)Oc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC(C)C)cc2)cc1

Standard InChI: InChI=1S/C27H27NO2/c1-19(2)29-24-14-10-22(11-15-24)27(26(18-28)21-8-6-5-7-9-21)23-12-16-25(17-13-23)30-20(3)4/h5-17,19-20H,1-4H3

Standard InChI Key: ARCVEEHMIKOWCZ-UHFFFAOYSA-N

Parent:

ALA65179
2-Phenyl-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enenitrile

MCF7 (126967 Activities)

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

BT-20 (503 Activities)

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

MCF7S (266 Activities)

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

ESR2 Estrogen receptor (627 Activities)

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

Prkca Protein kinase C, PKC; classical (135 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: 397.52	Molecular Weight (Monoisotopic): 397.2042	AlogP: 6.74	#Rotatable Bonds: 7
Polar Surface Area: 42.25	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 6.69	CX LogD: 6.69
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.33	Np Likeness Score: -0.33

1. Bignon E, Pons M, Crastes de Paulet AC, Doré JC, Gilbert J, Abecassis J, Miquel JF, Ojasoo T, Raynaud JP.. (1989) Effect of triphenylacrylonitrile derivatives on estradiol-receptor binding and on human breast cancer cell growth., 32 (9): [PMID:2769681] [10.1021/jm00129a013]
2. Doré JC, Gilbert J, Bignon E, Crastes de Paulet A, Ojasoo T, Pons M, Raynaud JP, Miquel JF.. (1992) Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicated in estrogen receptor binding, protein kinase C activity, and MCF7 cell proliferation., 35 (3): [PMID:1738150] [10.1021/jm00081a021]

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