ID: ALA5269328
Chembl Id: CHEMBL5269328
Max Phase: Preclinical
Molecular Formula: C22H25FN2
Molecular Weight: 336.45
Associated Items:
Canonical SMILES: Cc1cccc(CN2C(C)CCCC2c2cc3cc(F)ccc3[nH]2)c1
Standard InChI: InChI=1S/C22H25FN2/c1-15-5-3-7-17(11-15)14-25-16(2)6-4-8-22(25)21-13-18-12-19(23)9-10-20(18)24-21/h3,5,7,9-13,16,22,24H,4,6,8,14H2,1-2H3
Standard InChI Key: GQOMLCGNFQKYCS-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: 336.45 | Molecular Weight (Monoisotopic): 336.2002 | AlogP: 5.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 19.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.62 | CX LogP: 5.64 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.26 |
| 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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