| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3971022
Max Phase: Preclinical
Molecular Formula: C29H32N2O2
Molecular Weight: 440.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(Cc1ccccc1)c1ccccc12
Standard InChI: InChI=1S/C29H32N2O2/c1-2-11-25-18-24(30-20-22-12-5-3-6-13-22)19-29(33-25)26-16-9-10-17-27(26)31(28(29)32)21-23-14-7-4-8-15-23/h3-10,12-17,24-25,30H,2,11,18-21H2,1H3/t24-,25-,29+/m1/s1
Standard InChI Key: SNUNOEILOVKZKM-MIHVYDCKSA-N
Associated Targets(non-human)
Sterol O-acyltransferase 2 51 Activities
Sterol O-acyltransferase 1 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 440.59 | Molecular Weight (Monoisotopic): 440.2464 | AlogP: 5.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 5.42 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -0.03 |
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):