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ID: ALA3907946
Max Phase: Preclinical
Molecular Formula: C15H18N2O3
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C/C(=N/O)C[C@@]2(O1)C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C15H18N2O3/c1-2-5-11-8-10(17-19)9-15(20-11)12-6-3-4-7-13(12)16-14(15)18/h3-4,6-7,11,19H,2,5,8-9H2,1H3,(H,16,18)/b17-10-/t11-,15+/m1/s1
Standard InChI Key: FHKROBDCXCAKLB-YKDMHTANSA-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: 274.32 | Molecular Weight (Monoisotopic): 274.1317 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 0.75 |
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):