| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267175
Max Phase: Preclinical
Molecular Formula: C25H28N4OS
Molecular Weight: 432.59
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(CCCCC[S@+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
Standard InChI: InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)/t31-/m0/s1
Standard InChI Key: POQMHHDKXWTFHB-HKBQPEDESA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.59 | Molecular Weight (Monoisotopic): 432.1984 | AlogP: 5.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 3.50 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -1.20 |
References
| 1. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):