| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Celludinone A1
ID: ALA5272794
Chembl Id: CHEMBL5272794
Max Phase: Preclinical
Molecular Formula: C23H26O5
Molecular Weight: 382.46
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CCc1ccc(O)c([C@@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
Standard InChI: InChI=1S/C23H26O5/c1-12(2)6-7-14-8-9-16(24)19(20(14)26)23(28)18-15(21(27)22(23,4)5)10-13(3)11-17(18)25/h6,8-11,24-26,28H,7H2,1-5H3/t23-/m0/s1
Standard InChI Key: JIIKZACQDAPJRU-QHCPKHFHSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 382.46 | Molecular Weight (Monoisotopic): 382.1780 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.06 | CX Basic pKa: ┄ | CX LogP: 4.70 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 1.42 |
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):