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ID: ALA3983935
Max Phase: Preclinical
Molecular Formula: C19H26N2O2
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C[C@@H](N2CCCC2)C[C@@]2(O1)C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C19H26N2O2/c1-2-7-15-12-14(21-10-5-6-11-21)13-19(23-15)16-8-3-4-9-17(16)20-18(19)22/h3-4,8-9,14-15H,2,5-7,10-13H2,1H3,(H,20,22)/t14-,15-,19+/m1/s1
Standard InChI Key: SKFGYXYGUMJGPU-CLCXKQKWSA-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: 314.43 | Molecular Weight (Monoisotopic): 314.1994 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| 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: 12.05 | CX Basic pKa: 9.84 | CX LogP: 2.89 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: 0.50 |
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):