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Compounds
ALA455036

(3R,6S,9S,13S)-9-Benzhydryl-3-((R)-sec-butyl)-6-methyl-13-((S)-1-methyl-pentyl)-1-oxa-4,7,10-triaza-cyclotridecane-2,5,8,11-tetraone

ID: ALA455036

Chembl Id: CHEMBL455036

PubChem CID: 44578326

Max Phase: Preclinical

Molecular Formula: C33H45N3O5

Molecular Weight: 563.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1

Standard InChI: InChI=1S/C33H45N3O5/c1-6-8-15-22(4)26-20-27(37)35-30(28(24-16-11-9-12-17-24)25-18-13-10-14-19-25)32(39)34-23(5)31(38)36-29(21(3)7-2)33(40)41-26/h9-14,16-19,21-23,26,28-30H,6-8,15,20H2,1-5H3,(H,34,39)(H,35,37)(H,36,38)/t21-,22+,23+,26+,29-,30+/m1/s1

Standard InChI Key: KWEYIUZSYFJVLA-NTBYDNMOSA-N

Alternative Forms

Parent:

ALA455036
(3R,6S,9S,13S)-9-benzhydryl-3-[(2R)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

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

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (295 Activities)

Discover Target: Soat1

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: 563.74	Molecular Weight (Monoisotopic): 563.3359	AlogP: 4.48	#Rotatable Bonds: 9
Polar Surface Area: 113.60	Molecular Species: NEUTRAL	HBA: 5	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.89	CX Basic pKa: ┄	CX LogP: 5.38	CX LogD: 5.38
Aromatic Rings: 2	Heavy Atoms: 41	QED Weighted: 0.39	Np Likeness Score: 1.42

References

1. Nagai K, Doi T, Ohshiro T, Sunazuka T, Tomoda H, Takahashi T, Omura S.. (2008) Synthesis and biological evaluation of a focused library of beauveriolides., 18 (15): [PMID:18620856] [10.1016/j.bmcl.2008.06.054]
2. 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]

Source

Source(1):

Scientific Literature