| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581323
Max Phase: Preclinical
Molecular Formula: C27H31NO10
Molecular Weight: 529.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC(COC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
Standard InChI: InChI=1S/C27H31NO10/c1-14(29)34-12-19(13-35-15(2)30)18-8-20-25(32)24-22(38-27(20,4)23(9-18)36-16(3)31)10-21(37-26(24)33)17-6-5-7-28-11-17/h5-7,10-11,18-20,23,25,32H,8-9,12-13H2,1-4H3/t18-,20-,23-,25-,27-/m0/s1
Standard InChI Key: QSIIALBNMATAIA-SDIIZVJKSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 529.54 | Molecular Weight (Monoisotopic): 529.1948 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 151.46 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 4.21 | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.42 | Np Likeness Score: 1.31 |
References
| 1. (2016) Class of tricyclic analogue, preparation method and use thereof, |
Source
Source(1):