| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3932453
Max Phase: Preclinical
Molecular Formula: C23H27BrN2O2
Molecular Weight: 443.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12
Standard InChI: InChI=1S/C23H27BrN2O2/c1-3-8-18-13-17(25-15-16-9-5-4-6-10-16)14-23(28-18)21-19(24)11-7-12-20(21)26(2)22(23)27/h4-7,9-12,17-18,25H,3,8,13-15H2,1-2H3/t17-,18-,23+/m1/s1
Standard InChI Key: AQUXMTHQBTYXOM-PNCHPQGNSA-N
Associated Targets(non-human)
Sterol O-acyltransferase 2 51 Activities
Sterol O-acyltransferase 1 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 443.38 | Molecular Weight (Monoisotopic): 442.1256 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.37 | CX LogP: 4.46 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: 0.27 |
References
| 1. Kobayashi K, Ohshiro T, Tomoda H, Yin F, Cui HL, Chouthaiwale PV, Tanaka F.. (2016) Discovery of SOAT2 inhibitors from synthetic small molecules., 26 (24): [PMID:27876317] [10.1016/j.bmcl.2016.11.008] |
Source
Source(1):