Voluhemin B

ID: ALA5280709

Max Phase: Preclinical

Molecular Formula: C38H53NO8

Molecular Weight: 651.84

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@]12Nc3cccc(CC4OC4(C)C)c3[C@]1(O)C[C@@H]1CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]3(C)[C@]12C

Standard InChI: InChI=1S/C38H53NO8/c1-20(2)17-26-44-28-29(32(5,6)46-26)43-24-14-15-33(7)34(8)22(13-16-36(33,41)37(24)30(28)47-37)19-35(40)27-21(18-25-31(3,4)45-25)11-10-12-23(27)39-38(34,35)42-9/h10-12,17,22,24-26,28-30,39-41H,13-16,18-19H2,1-9H3/t22-,24-,25?,26-,28+,29-,30+,33+,34-,35+,36-,37-,38+/m0/s1

Standard InChI Key: WSSPQHFLVBEQBI-FXWBJDMXSA-N

Molfile:

 
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M  END

Associated Targets(Human)

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

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 651.84	Molecular Weight (Monoisotopic): 651.3771	AlogP: 5.10	#Rotatable Bonds: 4
Polar Surface Area: 114.47	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.95	CX Basic pKa: ┄	CX LogP: 5.21	CX LogD: 5.21
Aromatic Rings: 1	Heavy Atoms: 47	QED Weighted: 0.30	Np Likeness Score: 1.73

References

1. Bhattacharjee P, Rutland N, Iyer MR.. (2022) Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential., 65 (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265]
2. Pokhrel, Laxman and 5 more authors. 2012-10-25 Inhibition of Acyl-CoA: cholesterol acyltransferase (ACAT), overexpression of cholesterol transporter gene, and protection of amyloid β (Aβ) oligomers-induced neuronal cell death by tricyclic pyrone molecules. [PMID:23025824]
3. Ting, Pauline C PC and 10 more authors. 2013-02-15 Lead optimization of a pyridine-carboxamide series as DGAT-1 inhibitors. [PMID:23317570]
4. Eguchi, Keisuke K and 10 more authors. 2013-07-01 Manzamine A, a marine-derived alkaloid, inhibits accumulation of cholesterol ester in macrophages and suppresses hyperlipidemia and atherosclerosis in vivo. [PMID:23665143]

Voluhemin B

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source