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Compounds
ALA4217121

(3R,4S,7S,8R)-6-((E)-(4R,5R,6R,6aS,9R,10aR)-5,9-Dihydroxy-3-isopropyl-9-methoxymethyl-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydro-dicyclopenta[a,d]cycloocten-4-yloxy)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxine-7,8-diol

ID: ALA4217121

Chembl Id: CHEMBL4217121

PubChem CID: 101467405

Max Phase: Preclinical

Molecular Formula: C30H48O9

Molecular Weight: 552.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C

Standard InChI: InChI=1S/C30H48O9/c1-15(2)17-8-10-29(6)12-19-18(9-11-30(19,34)14-35-7)16(3)22(31)26(21(17)29)38-27-24(33)23(32)25-20(37-27)13-36-28(4,5)39-25/h12,15-16,18,20,22-27,31-34H,8-11,13-14H2,1-7H3/b19-12+/t16-,18+,20-,22-,23-,24-,25-,26-,27-,29-,30+/m1/s1

Standard InChI Key: RGEBEGDIDBNSOC-IFACKABFSA-N

Alternative Forms

Parent:

ALA4217121
(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Associated Targets(Human)

A549 (127892 Activities)

Explore this target

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

OVCAR-3 (48710 Activities)

Explore this target

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

YWHAZ Tchem 14-3-3 protein zeta/delta (53 Activities)

Discover Target: YWHAZ

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 552.71	Molecular Weight (Monoisotopic): 552.3298	AlogP: 2.45	#Rotatable Bonds: 5
Polar Surface Area: 127.07	Molecular Species: NEUTRAL	HBA: 9	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.24	CX Basic pKa: ┄	CX LogP: 1.77	CX LogD: 1.77
Aromatic Rings: ┄	Heavy Atoms: 39	QED Weighted: 0.38	Np Likeness Score: 2.08

References

1. Inoue T, Higuchi Y, Yoneyama T, Lin B, Nunomura K, Honma Y, Kato N.. (2018) Semisynthesis and biological evaluation of a cotylenin A mimic derived from fusicoccin A., 28 (4): [PMID:29398541] [10.1016/j.bmcl.2018.01.030]

Source

Source(1):

Scientific Literature