| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2322376
Max Phase: Preclinical
Molecular Formula: C26H23N5O
Molecular Weight: 421.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccncc2[nH]1
Standard InChI: InChI=1S/C26H23N5O/c1-17-2-5-21(14-22(17)25-29-23-8-11-28-16-24(23)30-25)26(32)31-12-9-20(10-13-31)19-6-3-18(15-27)4-7-19/h2-8,11,14,16,20H,9-10,12-13H2,1H3,(H,29,30)
Standard InChI Key: NXPUZKXABBXKFP-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid synthase 3390 Activities
Associated Targets(non-human)
Fatty acid synthase 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hepatitis C virus 23859 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: 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: 421.50 | Molecular Weight (Monoisotopic): 421.1903 | AlogP: 4.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: 5.27 | CX LogP: 4.01 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.40 |
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):