| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322369
Max Phase: Preclinical
Molecular Formula: C31H33N7O
Molecular Weight: 519.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2nc3cc(N4CCNCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
Standard InChI: InChI=1S/C31H33N7O/c1-20-15-21(2)26(31(39)38-11-7-24(8-12-38)23-5-3-22(18-32)4-6-23)16-25(20)30-35-27-17-29(34-19-28(27)36-30)37-13-9-33-10-14-37/h3-6,15-17,19,24,33H,7-14H2,1-2H3,(H,35,36)
Standard InChI Key: XXSXHAXCDDVVBR-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: 519.65 | Molecular Weight (Monoisotopic): 519.2747 | AlogP: 4.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.94 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 8.81 | CX LogP: 4.69 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -1.45 |
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):