| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3217124
Max Phase: Preclinical
Molecular Formula: C35H50Cl2N4O4
Molecular Weight: 588.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OCCCO)c2)CC1.Cl.Cl
Standard InChI: InChI=1S/C35H48N4O4.2ClH/c1-24(2)29-21-27(36)22-30(25(3)4)33(29)38-34(41)37-23-35(26-10-8-11-28(20-26)43-19-9-18-40)14-16-39(17-15-35)31-12-6-7-13-32(31)42-5;;/h6-8,10-13,20-22,24-25,40H,9,14-19,23,36H2,1-5H3,(H2,37,38,41);2*1H
Standard InChI Key: DTYRWQMZGIDQTM-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 Activities
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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: 588.79 | Molecular Weight (Monoisotopic): 588.3676 | AlogP: 6.65 | #Rotatable Bonds: 12 |
| 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: 4.55 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: -0.78 |
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):