| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519710
Max Phase: Preclinical
Molecular Formula: C23H27NO8
Molecular Weight: 445.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@](C)(O)[C@H]1C[C@@H](O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1
Standard InChI: InChI=1S/C23H27NO8/c1-12(25)30-11-22(2,29)14-7-15-20(27)19-17(32-23(15,3)18(26)8-14)9-16(31-21(19)28)13-5-4-6-24-10-13/h4-6,9-10,14-15,18,20,26-27,29H,7-8,11H2,1-3H3/t14-,15-,18-,20-,22+,23-/m1/s1
Standard InChI Key: DAMNHPBVADWBQN-NWEBNPNNSA-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: 445.47 | Molecular Weight (Monoisotopic): 445.1737 | AlogP: 1.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 139.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 4.21 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: 1.39 |
References
| 1. (2016) Class of tricyclic analogue, preparation method and use thereof, |
Source
Source(1):