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ID: ALA2322361
Max Phase: Preclinical
Molecular Formula: C29H28N6O
Molecular Weight: 476.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCC3)ncc2[nH]1
Standard InChI: InChI=1S/C29H28N6O/c1-19-3-6-23(29(36)35-13-9-22(10-14-35)21-7-4-20(17-30)5-8-21)15-24(19)28-32-25-16-27(34-11-2-12-34)31-18-26(25)33-28/h3-8,15-16,18,22H,2,9-14H2,1H3,(H,32,33)
Standard InChI Key: ZQWHAXATAXETST-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: 476.58 | Molecular Weight (Monoisotopic): 476.2325 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 6.09 | CX LogP: 4.60 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
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] |
Source
Source(1):