| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970110
Max Phase: Preclinical
Molecular Formula: C15H16BrNO3
Molecular Weight: 338.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C/C(=O)CC1(O)C(=O)Nc2cccc(Br)c21
Standard InChI: InChI=1S/C15H16BrNO3/c1-2-3-4-6-10(18)9-15(20)13-11(16)7-5-8-12(13)17-14(15)19/h4-8,20H,2-3,9H2,1H3,(H,17,19)/b6-4+
Standard InChI Key: FSMNXZKSHZNSKE-GQCTYLIASA-N
Associated Targets(non-human)
Sterol O-acyltransferase 1 51 Activities
Sterol O-acyltransferase 2 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: 338.20 | Molecular Weight (Monoisotopic): 337.0314 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 0.94 |
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):