| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cis-Resorcylide
ID: ALA5273935
Chembl Id: CHEMBL5273935
Max Phase: Preclinical
Molecular Formula: C16H18O5
Molecular Weight: 290.32
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H]1CCC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C16H18O5/c1-10-5-3-2-4-6-12(17)7-11-8-13(18)9-14(19)15(11)16(20)21-10/h4,6,8-10,18-19H,2-3,5,7H2,1H3/b6-4-/t10-/m1/s1
Standard InChI Key: SQDQKWGNEXFXDZ-AYYIZTPMSA-N
Alternative Forms
Associated Targets(Human)
F13A1 Tchem Coagulation factor XIII (223 Activities)
TGM2 Tchem Protein-glutamine gamma-glutamyltransferase (1221 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 290.32 | Molecular Weight (Monoisotopic): 290.1154 | AlogP: 2.49 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 3.73 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: 2.38 |
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):