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Compounds
ALA3594278

21-p-fluorbenzylidene digoxin

ID: ALA3594278

Chembl Id: CHEMBL3594278

PubChem CID: 16120562

Max Phase: Preclinical

Molecular Formula: C48H67FO14

Molecular Weight: 887.05

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(F)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C48H67FO14/c1-23-43(55)34(50)20-41(57-23)62-45-25(3)59-42(22-36(45)52)63-44-24(2)58-40(21-35(44)51)60-29-12-14-46(4)27(17-29)8-11-32-33(46)19-38(53)47(5)31(13-15-48(32,47)56)30-18-39(54)61-37(30)16-26-6-9-28(49)10-7-26/h6-7,9-10,16,18,23-25,27,29,31-36,38,40-45,50-53,55-56H,8,11-15,17,19-22H2,1-5H3/b37-16-/t23-,24-,25-,27-,29+,31-,32-,33+,34+,35+,36+,38-,40+,41+,42+,43-,44-,45-,46+,47+,48+/m1/s1

Standard InChI Key: CLCWBJMDCCCGDD-REODVXNFSA-N

Alternative Forms

Parent:

ALA3594278
(5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,1

Associated Targets(Human)

HeLa (62764 Activities)

Explore this target

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

ATP1A1 Tclin Sodium/potassium-transporting ATPase alpha-1 chain (7 Activities)

Discover Target: ATP1A1

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

ATP1A1 Tclin Sodium/potassium-transporting ATPase (386 Activities)

Discover Target: ATP1A1

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

Associated Targets(non-human)

Atp1a2 Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (8 Activities)

Discover Target: Atp1a2

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: 887.05	Molecular Weight (Monoisotopic): 886.4515	AlogP: 4.40	#Rotatable Bonds: 8
Polar Surface Area: 203.06	Molecular Species: NEUTRAL	HBA: 14	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.98	CX Basic pKa: ┄	CX LogP: 4.33	CX LogD: 4.33
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.16	Np Likeness Score: 1.71

References

1. Alves SL, Paixão N, Ferreira LG, Santos FR, Neves LD, Oliveira GC, Cortes VF, Salomé KS, Barison A, Santos FV, Cenzi G, Varotti FP, Oliveira SM, Taranto AG, Comar M, Silva LM, Noël F, Quintas LE, Barbosa LA, Villar JA.. (2015) γ-Benzylidene digoxin derivatives synthesis and molecular modeling: Evaluation of anticancer and the Na,K-ATPase activity effect., 23 (15): [PMID:26122772] [10.1016/j.bmc.2015.06.028]

Source

Source(1):

Scientific Literature