| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alutacenoic Acid B
ID: ALA5290280
Chembl Id: CHEMBL5290280
Max Phase: Preclinical
Molecular Formula: C9H12O3
Molecular Weight: 168.19
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CCCCCc1cc1=O
Standard InChI: InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
Standard InChI Key: PILZQFAVBOKECT-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
F13A1 Tchem Coagulation factor XIII (223 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 168.19 | Molecular Weight (Monoisotopic): 168.0786 | AlogP: 1.11 | #Rotatable Bonds: 6 |
| 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: 4.49 | CX Basic pKa: ┄ | CX LogP: 1.81 | CX LogD: -1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: 0.81 |
References
| 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
Source(1):