| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800499
Max Phase: Preclinical
Molecular Formula: C20H19NO4
Molecular Weight: 337.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1CC[C@@H](Oc2ccc3oc(-c4ccccc4)nc3c2)CC1
Standard InChI: InChI=1S/C20H19NO4/c22-20(23)14-6-8-15(9-7-14)24-16-10-11-18-17(12-16)21-19(25-18)13-4-2-1-3-5-13/h1-5,10-12,14-15H,6-9H2,(H,22,23)/t14-,15+
Standard InChI Key: OYEJVOBDQRAKHY-GASCZTMLSA-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: 337.38 | Molecular Weight (Monoisotopic): 337.1314 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.56 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 0.58 | CX LogP: 4.21 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -0.64 |
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):