| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728538
Max Phase: Preclinical
Molecular Formula: C20H26BrN3O3S
Molecular Weight: 468.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCC(O)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
Standard InChI: InChI=1S/C20H26BrN3O3S/c21-14-9-22-19(28-14)24-18(27)16-13-6-5-12(20(13)7-8-20)15(16)17(26)23-10-1-3-11(25)4-2-10/h9-13,15-16,25H,1-8H2,(H,23,26)(H,22,24,27)/t10?,11?,12-,13+,15-,16-/m1/s1
Standard InChI Key: NSAHYWBDCNXFEP-QQNYQPPYSA-N
Associated Targets(Human)
FML2_HUMAN 519 Activities
Lipoxin A4 receptor 3472 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: 468.42 | Molecular Weight (Monoisotopic): 467.0878 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: 0.41 | CX LogP: 2.44 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -0.49 |
References
| 1. (2012) Bridged spiro [2.4] heptane derivatives as alx receptor and/or fprl2 agonists, |
Source
Source(1):