| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3216677
Max Phase: Preclinical
Molecular Formula: C35H50Cl2N4O3
Molecular Weight: 572.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC(C)C)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C35H48N4O3.2ClH/c1-23(2)29-20-27(36)21-30(24(3)4)33(29)38-34(40)37-22-35(26-11-10-12-28(19-26)41-7)15-17-39(18-16-35)31-13-8-9-14-32(31)42-25(5)6;;/h8-14,19-21,23-25H,15-18,22,36H2,1-7H3,(H2,37,38,40);2*1H
Standard InChI Key: IBYHHRAYZCZWCY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 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: 572.79 | Molecular Weight (Monoisotopic): 572.3726 | AlogP: 7.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.53 | CX LogP: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -0.93 |
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):