(5aS,6S,8S,9aR)-8-(1-(4-cyanobenzoyloxy)-2-hydroxypropan-2-yl)-5a-methyl-1,10-dioxo-3-(pyridin-3-yl)-1,5a,6,7,8,9,9a,10-octahydropyrano[4,3-b]chromen-6-yl 4-cyanobenzoate

ID: ALA4553029

PubChem CID: 134188305

Max Phase: Preclinical

Molecular Formula: C37H29N3O9

Molecular Weight: 659.65

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1

Standard InChI: InChI=1S/C37H29N3O9/c1-36(45,20-46-33(42)23-9-5-21(17-38)6-10-23)26-14-27-32(41)31-29(16-28(47-35(31)44)25-4-3-13-40-19-25)49-37(27,2)30(15-26)48-34(43)24-11-7-22(18-39)8-12-24/h3-13,16,19,26-27,30,45H,14-15,20H2,1-2H3/t26-,27-,30-,36?,37-/m0/s1

Standard InChI Key: WEOCJMZXRUXKAV-NSZDKMDOSA-N

Molfile:

 
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Associated Targets(Human)

SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)

Discover Target: SOAT2

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

SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)

Discover Target: SOAT1

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: 659.65	Molecular Weight (Monoisotopic): 659.1904	AlogP: 4.64	#Rotatable Bonds: 7
Polar Surface Area: 189.81	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 14.00	CX Basic pKa: 4.21	CX LogP: 4.35	CX LogD: 4.34
Aromatic Rings: 4	Heavy Atoms: 49	QED Weighted: 0.27	Np Likeness Score: 0.62

(5aS,6S,8S,9aR)-8-(1-(4-cyanobenzoyloxy)-2-hydroxypropan-2-yl)-5a-methyl-1,10-dioxo-3-(pyridin-3-yl)-1,5a,6,7,8,9,9a,10-octahydropyrano[4,3-b]chromen-6-yl 4-cyanobenzoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source