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3-Hexadecanoyl-5-hydroxymethyl-4-methoxy-5H-furan-2-one

ID: ALA111508

Chembl Id: CHEMBL111508

PubChem CID: 11014442

Max Phase: Preclinical

Molecular Formula: C22H38O5

Molecular Weight: 382.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@@H](CO)OC1=O

Standard InChI: InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3/t19-/m1/s1

Standard InChI Key: LOACEWFPBNGTDM-LJQANCHMSA-N

Parent:

ALA111508
3-Hexadecanoyl-5-hydroxymethyl-4-methoxy-5H-furan-2-one

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)

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

HPSE Tchem Heparanase (634 Activities)

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

Cdc25b Dual specificity phosphatase Cdc25B (32 Activities)

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 382.54	Molecular Weight (Monoisotopic): 382.2719	AlogP: 4.86	#Rotatable Bonds: 17
Polar Surface Area: 72.83	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.61	CX Basic pKa: ┄	CX LogP: 5.75	CX LogD: 5.75
Aromatic Rings: ┄	Heavy Atoms: 27	QED Weighted: 0.22	Np Likeness Score: 0.84

1. Sodeoka M, Sampe R, Kojima S, Baba Y, Usui T, Ueda K, Osada H.. (2001) Synthesis of a tetronic acid library focused on inhibitors of tyrosine and dual-specificity protein phosphatases and its evaluation regarding VHR and cdc25B inhibition., 44 (20): [PMID:11563920] [10.1021/jm0100741]
2. Gozalbes R, Mosulén S, Ortí L, Rodríguez-Díaz J, Carbajo RJ, Melnyk P, Pineda-Lucena A.. (2013) Hit identification of novel heparanase inhibitors by structure- and ligand-based approaches., 21 (7): [PMID:23415087] [10.1016/j.bmc.2013.01.033]
3. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W.. (2020) Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances., 193 [PMID:32222663] [10.1016/j.ejmech.2020.112221]

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