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ID: ALA2322368
Max Phase: Preclinical
Molecular Formula: C32H35N7O
Molecular Weight: 533.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
Standard InChI: InChI=1S/C32H35N7O/c1-21-16-22(2)27(32(40)39-10-8-25(9-11-39)24-6-4-23(19-33)5-7-24)17-26(21)31-35-28-18-30(34-20-29(28)36-31)38-14-12-37(3)13-15-38/h4-7,16-18,20,25H,8-15H2,1-3H3,(H,35,36)
Standard InChI Key: ZQALFTKLHBJFCJ-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: 533.68 | Molecular Weight (Monoisotopic): 533.2903 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.63 | CX LogP: 5.07 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -1.52 |
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):