ID: ALA5279488
Chembl Id: CHEMBL5279488
Max Phase: Preclinical
Molecular Formula: C20H21FN2
Molecular Weight: 308.40
Associated Items:
Canonical SMILES: Fc1ccc(CN2CCCCC2c2cc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C20H21FN2/c21-17-10-8-15(9-11-17)14-23-12-4-3-7-20(23)19-13-16-5-1-2-6-18(16)22-19/h1-2,5-6,8-11,13,20,22H,3-4,7,12,14H2
Standard InChI Key: NBJDKJUIPOILKD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 308.40 | Molecular Weight (Monoisotopic): 308.1689 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 19.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.76 | CX LogP: 4.71 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.06 |
| 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459] [10.1016/j.ejmech.2021.113574] |
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