3,6,9,12,15-Pentaoxaheptadecane-1,17-diyl (1aR,1a'R,4E,4'E,7aS,7a'S,10aS,10bS,10a'S,10b'S)-Bis(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-carboxylate)

ID: ALA4483778

PubChem CID: 155540822

Max Phase: Preclinical

Molecular Formula: C42H58O15

Molecular Weight: 802.91

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=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI: InChI=1S/C42H58O15/c1-27-31-11-9-29(7-5-13-41(3)35(56-41)33(31)54-37(27)43)39(45)52-25-23-50-21-19-48-17-15-47-16-18-49-20-22-51-24-26-53-40(46)30-8-6-14-42(4)36(57-42)34-32(12-10-30)28(2)38(44)55-34/h7-8,31-36H,1-2,5-6,9-26H2,3-4H3/b29-7+,30-8+/t31-,32-,33-,34-,35-,36-,41+,42+/m0/s1

Standard InChI Key: HIHLTQCSRFBDDQ-QDJGCMBGSA-N

Molfile:

 
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M  END

Associated Targets(Human)

U-87 MG (3946 Activities)

Explore this target

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

U-118-MG (352 Activities)

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

SF-126 (160 Activities)

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

U-251 (51189 Activities)

Explore this target

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

PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)

Discover Target: PKM

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: 802.91	Molecular Weight (Monoisotopic): 802.3776	AlogP: 3.67	#Rotatable Bonds: 20
Polar Surface Area: 176.41	Molecular Species: NEUTRAL	HBA: 15	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.88	CX LogD: 4.88
Aromatic Rings: ┄	Heavy Atoms: 57	QED Weighted: 0.06	Np Likeness Score: 1.07

References

1. Ding Y, Xue Q, Liu S, Hu K, Wang D, Wang T, Li Y, Guo H, Hao X, Ge W, Zhang Y, Li A, Li J, Chen Y, Zhang Q.. (2020) Identification of Parthenolide Dimers as Activators of Pyruvate Kinase M2 in Xenografts of Glioblastoma Multiforme in Vivo., 63 (4): [PMID:31977207] [10.1021/acs.jmedchem.9b01328]

3,6,9,12,15-Pentaoxaheptadecane-1,17-diyl (1aR,1a'R,4E,4'E,7aS,7a'S,10aS,10bS,10a'S,10b'S)-Bis(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-carboxylate)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source