| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3732017
Max Phase: Preclinical
Molecular Formula: C21H28BrN3O3S
Molecular Weight: 482.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1(O)CCCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
Standard InChI: InChI=1S/C21H28BrN3O3S/c22-14-10-23-19(29-14)25-18(27)16-13-5-4-12(21(13)8-9-21)15(16)17(26)24-11-20(28)6-2-1-3-7-20/h10,12-13,15-16,28H,1-9,11H2,(H,24,26)(H,23,25,27)/t12-,13+,15-,16-/m1/s1
Standard InChI Key: PURNWPCHTSAZKZ-OCVGTWLNSA-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: 482.44 | Molecular Weight (Monoisotopic): 481.1035 | AlogP: 3.71 | #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: 0.17 | CX LogP: 3.06 | CX LogD: 2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -0.44 |
References
| 1. (2012) Bridged spiro [2.4] heptane derivatives as alx receptor and/or fprl2 agonists, |
Source
Source(1):