| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215788
Max Phase: Preclinical
Molecular Formula: C31H43Cl2N5O2
Molecular Weight: 515.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3cccnc3)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C31H41N5O2.2ClH/c1-21(2)27-17-24(32)18-28(22(3)4)29(27)35-30(37)34-20-31(23-8-6-10-26(16-23)38-5)11-14-36(15-12-31)25-9-7-13-33-19-25;;/h6-10,13,16-19,21-22H,11-12,14-15,20,32H2,1-5H3,(H2,34,35,37);2*1H
Standard InChI Key: STGZSJMNQNLELX-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: 515.70 | Molecular Weight (Monoisotopic): 515.3260 | AlogP: 6.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.51 | 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: 5.60 | CX LogP: 5.28 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.09 |
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):