| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4539524
Max Phase: Preclinical
Molecular Formula: C29H26N2O8
Molecular Weight: 530.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1
Standard InChI: InChI=1S/C29H26N2O8/c1-28(36,15-37-26(34)17-7-5-16(13-30)6-8-17)19-10-20-25(33)24-22(39-29(20,2)23(32)11-19)12-21(38-27(24)35)18-4-3-9-31-14-18/h3-9,12,14,19-20,23,32,36H,10-11,15H2,1-2H3/t19-,20-,23-,28?,29-/m0/s1
Standard InChI Key: HXFVTRKRSBCWFS-UKGGDCOSSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
Acyl coenzyme A:cholesterol acyltransferase 1 857 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 530.53 | Molecular Weight (Monoisotopic): 530.1689 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 159.95 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 4.21 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.47 | Np Likeness Score: 0.66 |
References
| 1. (2016) Class of tricyclic analogue, preparation method and use thereof, |
Source
Source(1):