| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Celludinone B
ID: ALA5274065
Chembl Id: CHEMBL5274065
Max Phase: Preclinical
Molecular Formula: C40H38O8
Molecular Weight: 646.74
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C2=C(c3c(O)ccc(CC=C(C)C)c3O)c3c(O)cc(C)cc3C2=O)c1O
Standard InChI: InChI=1S/C40H38O8/c1-19(2)7-9-23-11-13-27(41)34(37(23)45)36-31-26(16-22(6)17-29(31)43)39(47)33(36)25-15-21(5)18-30(44)32(25)40(48)35-28(42)14-12-24(38(35)46)10-8-20(3)4/h7-8,11-18,41-46H,9-10H2,1-6H3
Standard InChI Key: ZEQJCGYKVUDWOK-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)
SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
SOAT1 Sterol O-acyltransferase 1 (51 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SOAT2 Sterol O-acyltransferase 2 (51 Activities)
| 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: | 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: 646.74 | Molecular Weight (Monoisotopic): 646.2567 | AlogP: 7.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 155.52 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.18 | CX Basic pKa: ┄ | CX LogP: 11.09 | CX LogD: 8.94 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: 0.97 |
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] |
Source
Source(1):