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ID: ALA3898917
Max Phase: Preclinical
Molecular Formula: C16H18BrNO3
Molecular Weight: 352.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12
Standard InChI: InChI=1S/C16H18BrNO3/c1-3-5-11-8-10(19)9-16(21-11)14-12(17)6-4-7-13(14)18(2)15(16)20/h4,6-7,11H,3,5,8-9H2,1-2H3/t11-,16+/m1/s1
Standard InChI Key: BDTWMVDSGXDQBF-BZNIZROVSA-N
Associated Targets(non-human)
Sterol O-acyltransferase 1 51 Activities
Sterol O-acyltransferase 2 51 Activities
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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 |
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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: 352.23 | Molecular Weight (Monoisotopic): 351.0470 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.83 |
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):