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ID: ALA3916935
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C22H26N2O2/c1-2-8-18-13-17(23-15-16-9-4-3-5-10-16)14-22(26-18)19-11-6-7-12-20(19)24-21(22)25/h3-7,9-12,17-18,23H,2,8,13-15H2,1H3,(H,24,25)/t17-,18-,22+/m1/s1
Standard InChI Key: SEMJYLPIAVZGGE-HMFYCAOWSA-N
Associated Targets(non-human)
Sterol O-acyltransferase 2 51 Activities
Sterol O-acyltransferase 1 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: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 9.41 | CX LogP: 3.83 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: 0.46 |
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):