((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl 4-((6-(2-(3-benzyl-5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)hexyl)amino)-4-oxobutanoate

ID: ALA4463151

PubChem CID: 155529742

Max Phase: Preclinical

Molecular Formula: C38H47FN4O9

Molecular Weight: 722.81

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)n(Cc3ccccc3)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI: InChI=1S/C38H47FN4O9/c1-25-28-15-14-27(13-10-18-38(2)34(52-38)33(28)51-36(25)48)24-50-32(46)17-16-30(44)40-19-8-3-4-9-20-41-31(45)23-42-22-29(39)35(47)43(37(42)49)21-26-11-6-5-7-12-26/h5-7,11-13,22,28,33-34H,1,3-4,8-10,14-21,23-24H2,2H3,(H,40,44)(H,41,45)/b27-13+/t28-,33-,34-,38+/m0/s1

Standard InChI Key: VYMJSWWASZASIK-SFECBYKGSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 722.81	Molecular Weight (Monoisotopic): 722.3327	AlogP: 3.07	#Rotatable Bonds: 16
Polar Surface Area: 167.33	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.18	CX LogD: 3.18
Aromatic Rings: 2	Heavy Atoms: 52	QED Weighted: 0.09	Np Likeness Score: 0.59

References

1. Ding Y, Li S, Ge W, Liu Z, Zhang X, Wang M, Chen T, Chen Y, Zhang Q.. (2019) Design and synthesis of parthenolide and 5-fluorouracil conjugates as potential anticancer agents against drug resistant hepatocellular carcinoma., 183 [PMID:31553932] [10.1016/j.ejmech.2019.111706]

((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl 4-((6-(2-(3-benzyl-5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)hexyl)amino)-4-oxobutanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source