ID: ALA5281897
Chembl Id: CHEMBL5281897
Max Phase: Preclinical
Molecular Formula: C19H25NO2
Molecular Weight: 299.41
Associated Items:
Canonical SMILES: O=C(CCCCCCCc1cc1=O)NCCc1ccccc1
Standard InChI: InChI=1S/C19H25NO2/c21-18-15-17(18)11-7-2-1-3-8-12-19(22)20-14-13-16-9-5-4-6-10-16/h4-6,9-10,15H,1-3,7-8,11-14H2,(H,20,22)
Standard InChI Key: REUGOYCBWLGDET-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: 299.41 | Molecular Weight (Monoisotopic): 299.1885 | AlogP: 3.16 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.21 |
| 1. Al-Horani RA, Kar S.. (2020) Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism., 200 [PMID:32502864] [10.1016/j.ejmech.2020.112442] |
Source(1):
