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ID: ALA4751846
Max Phase: Preclinical
Molecular Formula: C21H20O5
Molecular Weight: 352.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H]1CC[C@@H](Oc2ccc3oc4ccccc4c(=O)c3c2)CC1
Standard InChI: InChI=1S/C21H20O5/c22-20(23)11-13-5-7-14(8-6-13)25-15-9-10-19-17(12-15)21(24)16-3-1-2-4-18(16)26-19/h1-4,9-10,12-14H,5-8,11H2,(H,22,23)/t13-,14+
Standard InChI Key: WPCZTCDNQHHXBW-OKILXGFUSA-N
Associated Targets(Human)
Long-chain-fatty-acid--CoA ligase 6 10 Activities
Long-chain-fatty-acid--CoA ligase 4 10 Activities
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Long-chain-fatty-acid--CoA ligase 5 181 Activities
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Fatty acid CoA ligase Acsl3 10 Activities
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Long-chain-fatty-acid--CoA ligase 1 40 Activities
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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 |
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Properties
| Molecular Weight: 352.39 | Molecular Weight (Monoisotopic): 352.1311 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| 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: 3.96 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 0.26 |
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):