| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749993
Max Phase: Preclinical
Molecular Formula: C20H12O5
Molecular Weight: 332.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Oc2ccc3oc4ccccc4c(=O)c3c2)cc1
Standard InChI: InChI=1S/C20H12O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-11H,(H,22,23)
Standard InChI Key: JDWZOPQQHHBSHB-UHFFFAOYSA-N
Associated Targets(Human)
Long-chain-fatty-acid--CoA ligase 6 10 Activities
Long-chain-fatty-acid--CoA ligase 4 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Long-chain-fatty-acid--CoA ligase 5 181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fatty acid CoA ligase Acsl3 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Long-chain-fatty-acid--CoA ligase 1 40 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 332.31 | Molecular Weight (Monoisotopic): 332.0685 | AlogP: 4.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.02 |
References
| 1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T. (2021) Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors., 33 [PMID:33285268] [10.1016/j.bmcl.2020.127722] |
Source
Source(1):