| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2322659
Max Phase: Preclinical
Molecular Formula: C27H24N4O
Molecular Weight: 420.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C27H24N4O/c1-18-6-9-22(16-23(18)26-29-24-4-2-3-5-25(24)30-26)27(32)31-14-12-21(13-15-31)20-10-7-19(17-28)8-11-20/h2-11,16,21H,12-15H2,1H3,(H,29,30)
Standard InChI Key: JPDWPGOJRJFVMZ-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid synthase 3390 Activities
Associated Targets(non-human)
Fatty acid synthase 89 Activities
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Hepatitis C virus 23859 Activities
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 420.52 | Molecular Weight (Monoisotopic): 420.1950 | AlogP: 5.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 5.12 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.41 |
References
| 1. Oslob JD, Johnson RJ, Cai H, Feng SQ, Hu L, Kosaka Y, Lai J, Sivaraja M, Tep S, Yang H, Zaharia CA, Evanchik MJ, McDowell RS.. (2013) Imidazopyridine-Based Fatty Acid Synthase Inhibitors That Show Anti-HCV Activity and in Vivo Target Modulation., 4 (1): [PMID:24900571] [10.1021/ml300335r] |
| 2. (2014) Heterocyclic modulators of lipid synthesis, |
Source
Source(2):