ID: ALA1952393
Chembl Id: CHEMBL1952393
PubChem CID: 57403380
Max Phase: Preclinical
Molecular Formula: C18H23NO2
Molecular Weight: 285.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=C/C/C=C/C=C/CNc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-9-10-15-19-17-13-11-16(12-14-17)18(20)21/h4-5,7-14,19H,2-3,6,15H2,1H3,(H,20,21)/b5-4+,8-7+,10-9+
Standard InChI Key: KRNYTZGIFCFUGQ-FAMOWBKMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.39 | Molecular Weight (Monoisotopic): 285.1729 | AlogP: 4.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.75 | CX Basic pKa: 2.76 | CX LogP: 4.49 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.75 |
| 1. Kim Y, George D, Prior AM, Prasain K, Hao S, Le DD, Hua DH, Chang KO.. (2012) Novel triacsin C analogs as potential antivirals against rotavirus infections., 50 [PMID:22365411] [10.1016/j.ejmech.2012.02.010] |
| 2. Prior AM, Zhang M, Blakeman N, Datta P, Pham H, Chen Q, Young LH, Weis MT, Hua DH.. (2014) Inhibition of long chain fatty acyl-CoA synthetase (ACSL) and ischemia reperfusion injury., 24 (4): [PMID:24480468] [10.1016/j.bmcl.2014.01.016] |
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