| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217123
Max Phase: Preclinical
Molecular Formula: C32H45Cl2N5O3
Molecular Weight: 545.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ncccc3OC)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C32H43N5O3.2ClH/c1-21(2)26-18-24(33)19-27(22(3)4)29(26)36-31(38)35-20-32(23-9-7-10-25(17-23)39-5)12-15-37(16-13-32)30-28(40-6)11-8-14-34-30;;/h7-11,14,17-19,21-22H,12-13,15-16,20,33H2,1-6H3,(H2,35,36,38);2*1H
Standard InChI Key: BWXVJFUYSGNCAR-UHFFFAOYSA-N
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 545.73 | Molecular Weight (Monoisotopic): 545.3366 | AlogP: 6.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 5.71 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -0.89 |
References
| 1. Asano S, Ban H, Kino K, Ioriya K, Muraoka M.. (2009) Synthesis and structure-activity relationships of N-(4-amino-2,6-diisopropylphenyl)-N'-(1,4-diarylpiperidine-4-yl)methylureas as anti-hyperlipidemic agents., 17 (13): [PMID:19464189] [10.1016/j.bmc.2009.04.059] |
Source
Source(1):