ID: ALA5275210
Chembl Id: CHEMBL5275210
Max Phase: Preclinical
Molecular Formula: C14H22O3
Molecular Weight: 238.33
Associated Items:
Canonical SMILES: O=C(O)CCCCCCCCCCc1cc1=O
Standard InChI: InChI=1S/C14H22O3/c15-13-11-12(13)9-7-5-3-1-2-4-6-8-10-14(16)17/h11H,1-10H2,(H,16,17)
Standard InChI Key: VTAFYINAQIGZCR-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: 238.33 | Molecular Weight (Monoisotopic): 238.1569 | AlogP: 3.06 | #Rotatable Bonds: 11 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.95 | CX Basic pKa: ┄ | CX LogP: 4.03 | CX LogD: 1.62 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: 0.57 |
| 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):
