| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3960874
Max Phase: Preclinical
Molecular Formula: C22H25BrN2O2
Molecular Weight: 429.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)Nc1cccc(Br)c12
Standard InChI: InChI=1S/C22H25BrN2O2/c1-2-7-17-12-16(24-14-15-8-4-3-5-9-15)13-22(27-17)20-18(23)10-6-11-19(20)25-21(22)26/h3-6,8-11,16-17,24H,2,7,12-14H2,1H3,(H,25,26)/t16-,17-,22+/m1/s1
Standard InChI Key: CYKMIAHUQXPQDP-YVHKJVDXSA-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: 429.36 | Molecular Weight (Monoisotopic): 428.1099 | AlogP: 4.73 | #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: 11.89 | CX Basic pKa: 9.37 | CX LogP: 4.60 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: 0.39 |
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):