| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3216237
Max Phase: Preclinical
Molecular Formula: C34H49Cl2N5O4
Molecular Weight: 589.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ncccc3OCCCO)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C34H47N5O4.2ClH/c1-23(2)28-20-26(35)21-29(24(3)4)31(28)38-33(41)37-22-34(25-9-6-10-27(19-25)42-5)12-15-39(16-13-34)32-30(11-7-14-36-32)43-18-8-17-40;;/h6-7,9-11,14,19-21,23-24,40H,8,12-13,15-18,22,35H2,1-5H3,(H2,37,38,41);2*1H
Standard InChI Key: FQVSTMRMZCCFGP-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: 589.78 | Molecular Weight (Monoisotopic): 589.3628 | AlogP: 6.04 | #Rotatable Bonds: 12 |
| Polar Surface Area: 121.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.18 | CX LogP: 5.08 | CX LogD: 5.06 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.75 |
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):