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ID: ALA2322370
Max Phase: Preclinical
Molecular Formula: C31H32N6O2
Molecular Weight: 520.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2nc3cc(N4CCOCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
Standard InChI: InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
Standard InChI Key: NCSMVBYNOIDOIW-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: 520.64 | Molecular Weight (Monoisotopic): 520.2587 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 6.05 | CX LogP: 5.00 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -1.62 |
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):