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ID: ALA2322359
Max Phase: Preclinical
Molecular Formula: C31H34N6O2
Molecular Weight: 522.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C)c1cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2cn1
Standard InChI: InChI=1S/C31H34N6O2/c1-20-15-21(2)26(31(38)37-11-9-24(10-12-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36(3)13-14-39-4/h5-8,15-17,19,24H,9-14H2,1-4H3,(H,34,35)
Standard InChI Key: GGKBAEBXMLYHNN-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Fatty acid synthase 3390 Activities
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Associated Targets(non-human)
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fatty acid synthase 89 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 |
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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: 522.65 | Molecular Weight (Monoisotopic): 522.2743 | AlogP: 5.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 6.10 | CX LogP: 5.17 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.46 |
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):