| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322362
Max Phase: Preclinical
Molecular Formula: C28H27N5O3S
Molecular Weight: 513.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2nc3cc(S(C)(=O)=O)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
Standard InChI: InChI=1S/C28H27N5O3S/c1-17-12-18(2)23(13-22(17)27-31-24-14-26(37(3,35)36)30-16-25(24)32-27)28(34)33-10-8-21(9-11-33)20-6-4-19(15-29)5-7-20/h4-7,12-14,16,21H,8-11H2,1-3H3,(H,31,32)
Standard InChI Key: POKZTVXFAGESFV-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 |
|---|
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 513.62 | Molecular Weight (Monoisotopic): 513.1835 | AlogP: 4.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 4.46 | CX LogP: 3.95 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.38 |
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):