| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4536996
Max Phase: Preclinical
Molecular Formula: C35H32N2O11
Molecular Weight: 656.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC(C)(OC(C)=O)[C@H]1CC2=C(OC(C)=O)c3c(cc(-c4cccnc4)oc3=O)O[C@]2(C)[C@@H](OC(=O)c2ccc(C#N)cc2)C1
Standard InChI: InChI=1S/C35H32N2O11/c1-19(38)43-18-34(4,47-21(3)40)25-13-26-31(44-20(2)39)30-28(15-27(45-33(30)42)24-7-6-12-37-17-24)48-35(26,5)29(14-25)46-32(41)23-10-8-22(16-36)9-11-23/h6-12,15,17,25,29H,13-14,18H2,1-5H3/t25-,29-,34?,35-/m0/s1
Standard InChI Key: XBWYAYSEKPBHJX-AAFBLAIWSA-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: 656.64 | Molecular Weight (Monoisotopic): 656.2006 | AlogP: 4.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 181.32 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.21 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: 0.66 |
References
| 1. (2016) Class of tricyclic analogue, preparation method and use thereof, |
Source
Source(1):