Phosphoric acid (R)-2-hexadecanoyl-4-oxo-nonadecyl ester (1S,2S,3S)-2,3,4,6-tetrahydroxy-cyclohexyl ester

ID: ALA2368944

PubChem CID: 73345356

Max Phase: Preclinical

Molecular Formula: C41H79O10P

Molecular Weight: 763.05

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C[C@H](COP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@H]1O)C(=O)CCCCCCCCCCCCCCC

Standard InChI: InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(42)31-34(33-50-52(48,49)51-41-38(45)32-37(44)39(46)40(41)47)36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-41,44-47H,3-33H2,1-2H3,(H,48,49)/t34-,37-,38-,39+,40+,41-/m1/s1

Standard InChI Key: HLAROTZGXLTIFU-FWAXTBLLSA-N

Molfile:

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M  END

Associated Targets(Human)

AKT2 Tchem Serine/threonine-protein kinase AKT (245 Activities)

Discover Target: AKT2

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

PIK3R1 Tchem PI3-kinase p110-alpha/p85-alpha (2589 Activities)

Discover Target: PIK3R1

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

HT-29 (80576 Activities)

Explore this target

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 763.05	Molecular Weight (Monoisotopic): 762.5411	AlogP: 9.44	#Rotatable Bonds: 36
Polar Surface Area: 170.82	Molecular Species: ACID	HBA: 9	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.85	CX Basic pKa: ┄	CX LogP: 10.16	CX LogD: 7.79
Aromatic Rings: ┄	Heavy Atoms: 52	QED Weighted: 0.03	Np Likeness Score: 0.86

References

1. Hu Y, Meuillet EJ, Berggren M, Powis G, Kozikowski AP.. (2001) 3-Deoxy-3-substituted-D-myo-inositol imidazolyl ether lipid phosphates and carbonate as inhibitors of the phosphatidylinositol 3-kinase pathway and cancer cell growth., 11 (2): [PMID:11206452] [10.1016/s0960-894x(00)00640-5]

Phosphoric acid (R)-2-hexadecanoyl-4-oxo-nonadecyl ester (1S,2S,3S)-2,3,4,6-tetrahydroxy-cyclohexyl ester

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source