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ID: ALA3923673
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1CC(=NOCc2ccccc2)C[C@@]2(O1)C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C22H24N2O3/c1-2-8-18-13-17(24-26-15-16-9-4-3-5-10-16)14-22(27-18)19-11-6-7-12-20(19)23-21(22)25/h3-7,9-12,18H,2,8,13-15H2,1H3,(H,23,25)/t18-,22+/m1/s1
Standard InChI Key: PVYMEAANGXOWGU-GCJKJVERSA-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: 364.45 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: 2.82 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: 0.31 |
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):