| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3727702
Max Phase: Preclinical
Molecular Formula: C18H24BrN3O3S
Molecular Weight: 442.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CO)NC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
Standard InChI: InChI=1S/C18H24BrN3O3S/c1-17(2,8-23)22-15(25)13-10-4-3-9(18(10)5-6-18)12(13)14(24)21-16-20-7-11(19)26-16/h7,9-10,12-13,23H,3-6,8H2,1-2H3,(H,22,25)(H,20,21,24)/t9-,10+,12+,13+/m0/s1
Standard InChI Key: YGARUQSFQBEOFZ-XKAARJIMSA-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 |
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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 |
|---|
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: 442.38 | Molecular Weight (Monoisotopic): 441.0722 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| 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: 0.16 | CX LogP: 2.04 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
References
| 1. (2012) Bridged spiro [2.4] heptane derivatives as alx receptor and/or fprl2 agonists, |
Source
Source(1):