| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361616
Max Phase: Preclinical
Molecular Formula: C22H25ClN4O5
Molecular Weight: 460.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1
Standard InChI: InChI=1S/C22H25ClN4O5/c1-22(2,3)32-21(29)26-12-10-25(11-13-26)16-6-4-15(5-7-16)24-20(28)18-14-17(27(30)31)8-9-19(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,28)
Standard InChI Key: ZHFXMKLWVVBJRC-UHFFFAOYSA-N
Associated Targets(non-human)
Scavenger receptor class B member 1 349 Activities
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 460.92 | Molecular Weight (Monoisotopic): 460.1513 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 3.00 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):