| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730922
Max Phase: Preclinical
Molecular Formula: C25H32ClF3N4O2
Molecular Weight: 476.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)nc2)[C@@H]2C=C[C@H]1C21CC1
Standard InChI: InChI=1S/C25H31F3N4O2.ClH/c26-25(27,28)19-8-5-16(15-30-19)31-23(34)21-18-7-6-17(24(18)9-10-24)20(21)22(33)29-11-1-2-12-32-13-3-4-14-32;/h5-8,15,17-18,20-21H,1-4,9-14H2,(H,29,33)(H,31,34);1H/t17-,18+,20-,21-;/m1./s1
Standard InChI Key: OLWXBYQKFKLRMR-MPKKIQEPSA-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: 476.54 | Molecular Weight (Monoisotopic): 476.2399 | AlogP: 3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.33 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 9.83 | CX LogP: 2.44 | CX LogD: 0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.03 |
References
| 1. (2012) Bridged spiro [2.4] heptane derivatives as alx receptor and/or fprl2 agonists, |
Source
Source(1):