| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746718
Max Phase: Preclinical
Molecular Formula: C20H20O4
Molecular Weight: 324.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1CC[C@@H](Oc2ccc3c(c2)Cc2ccccc2O3)CC1
Standard InChI: InChI=1S/C20H20O4/c21-20(22)13-5-7-16(8-6-13)23-17-9-10-19-15(12-17)11-14-3-1-2-4-18(14)24-19/h1-4,9-10,12-13,16H,5-8,11H2,(H,21,22)/t13-,16+
Standard InChI Key: RSDZXYYZLLHTFW-AKAXFMLLSA-N
Associated Targets(Human)
Long-chain-fatty-acid--CoA ligase 1 40 Activities
Associated Targets(non-human)
Long-chain-fatty-acid--CoA ligase 1 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1362 | AlogP: 4.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.16 |
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):