| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3216678
Max Phase: Preclinical
Molecular Formula: C34H48Cl2N4O4
Molecular Weight: 574.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCO)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C34H46N4O4.2ClH/c1-23(2)28-20-26(35)21-29(24(3)4)32(28)37-33(40)36-22-34(25-9-8-10-27(19-25)41-5)13-15-38(16-14-34)30-11-6-7-12-31(30)42-18-17-39;;/h6-12,19-21,23-24,39H,13-18,22,35H2,1-5H3,(H2,36,37,40);2*1H
Standard InChI Key: WXTXYGVGUXSCBL-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 |
|---|
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: 574.77 | Molecular Weight (Monoisotopic): 574.3519 | AlogP: 6.26 | #Rotatable Bonds: 11 |
| Polar Surface Area: 109.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.80 |
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):