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Compounds
ALA3234481

((6R)-6-((1S)-1-((5R,6R,8S,10R,13S,17R)-6-acetoxy-5-hydroxy-10,13-dimethyl-1-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl)-4-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)methyl acetate

ID: ALA3234481

Chembl Id: CHEMBL3234481

PubChem CID: 90670449

Max Phase: Preclinical

Molecular Formula: C32H44O8

Molecular Weight: 556.70

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O

Standard InChI: InChI=1S/C32H44O8/c1-17-14-26(40-29(36)22(17)16-38-19(3)33)18(2)23-9-10-24-21-15-28(39-20(4)34)32(37)12-7-8-27(35)31(32,6)25(21)11-13-30(23,24)5/h7-8,18,21,23-26,28,37H,9-16H2,1-6H3/t18-,21-,23+,24-,25-,26+,28+,30+,31-,32-/m0/s1

Standard InChI Key: KQZVMZJJVNPJQT-CNWOLZSOSA-N

Alternative Forms

Parent:

ALA3234481
[(2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

Associated Targets(Human)

HSPA6 Tbio Heat shock 70 kDa protein 6 (44 Activities)

Discover Target: HSPA6

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: 556.70	Molecular Weight (Monoisotopic): 556.3036	AlogP: 4.48	#Rotatable Bonds: 5
Polar Surface Area: 116.20	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.18	CX Basic pKa: ┄	CX LogP: 4.22	CX LogD: 4.22
Aromatic Rings: ┄	Heavy Atoms: 40	QED Weighted: 0.39	Np Likeness Score: 3.14

References

1. Wijeratne EM, Xu YM, Scherz-Shouval R, Marron MT, Rocha DD, Liu MX, Costa-Lotufo LV, Santagata S, Lindquist S, Whitesell L, Gunatilaka AA.. (2014) Structure-activity relationships for withanolides as inducers of the cellular heat-shock response., 57 (7): [PMID:24625088] [10.1021/jm401279n]

Source

Source(1):

Scientific Literature