NA

ID: ALA4878793

PubChem CID: 164625857

Max Phase: Preclinical

Molecular Formula: C56H88O13

Molecular Weight: 969.31

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H]1[C@@H](OCCO[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)[C@@]3(C)CC[C@@H](O[C@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)C[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI: InChI=1S/C56H88O13/c1-30(12-17-46(57)58)37-15-16-42-36-29-45(59-26-27-60-47-33(4)40-13-10-31(2)38-20-24-53(8)64-49(62-47)55(38,40)68-66-53)44-28-35(18-22-52(44,7)43(36)19-23-51(37,42)6)61-48-34(5)41-14-11-32(3)39-21-25-54(9)65-50(63-48)56(39,41)69-67-54/h30-45,47-50H,10-29H2,1-9H3,(H,57,58)/t30-,31-,32-,33-,34-,35-,36+,37-,38+,39+,40+,41+,42+,43+,44+,45+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-/m1/s1

Standard InChI Key: BMJMMHWMMOPJRP-OSMDANPRSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HeLa (62764 Activities)

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

PC-3 (62116 Activities)

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

Jurkat (10389 Activities)

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

786-0 (47912 Activities)

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

MCF7 (126967 Activities)

Explore this target

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: 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: 969.31	Molecular Weight (Monoisotopic): 968.6225	AlogP: 10.96	#Rotatable Bonds: 11
Polar Surface Area: 138.83	Molecular Species: ACID	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.79	CX Basic pKa: ┄	CX LogP: 11.67	CX LogD: 9.11
Aromatic Rings: ┄	Heavy Atoms: 69	QED Weighted: 0.12	Np Likeness Score: 1.96

References

1. Zou X, Liu C, Li C, Fu R, Xu W, Bian H, Dong X, Zhao X, Xu Z, Zhang J, Shen Z.. (2021) Study on the structure-activity relationship of dihydroartemisinin derivatives: Discovery, synthesis, and biological evaluation of dihydroartemisinin-bile acid conjugates as potential anticancer agents., 225 [PMID:34399390] [10.1016/j.ejmech.2021.113754]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source