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ID: ALA3978431
Max Phase: Preclinical
Molecular Formula: C18H14BrNO3
Molecular Weight: 372.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2ccccc2)O[C@]2(C1)C(=O)Nc1cccc(Br)c12
Standard InChI: InChI=1S/C18H14BrNO3/c19-13-7-4-8-14-16(13)18(17(22)20-14)10-12(21)9-15(23-18)11-5-2-1-3-6-11/h1-8,15H,9-10H2,(H,20,22)/t15?,18-/m0/s1
Standard InChI Key: CKMYEMRHMFFNMA-PKHIMPSTSA-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: 372.22 | Molecular Weight (Monoisotopic): 371.0157 | AlogP: 3.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: 0.71 |
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):