| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3729012
Max Phase: Preclinical
Molecular Formula: C24H30BrN3O2
Molecular Weight: 472.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@H]1CC[C@@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
Standard InChI: InChI=1S/C24H30BrN3O2/c25-15-3-7-17(8-4-15)28-23(30)21-19-10-9-18(24(19)11-12-24)20(21)22(29)27-16-5-1-14(13-26)2-6-16/h3-4,7-10,14,16,18-21H,1-2,5-6,11-13,26H2,(H,27,29)(H,28,30)/t14-,16+,18-,19+,20-,21-/m1/s1
Standard InChI Key: MYLXBPBYSLWELK-RPNQKPKCSA-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 |
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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: 472.43 | Molecular Weight (Monoisotopic): 471.1521 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 10.22 | CX LogP: 2.78 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.43 |
References
| 1. (2012) Bridged spiro [2.4] heptane derivatives as alx receptor and/or fprl2 agonists, |
Source
Source(1):