| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322366
Max Phase: Preclinical
Molecular Formula: C29H28N6O2
Molecular Weight: 492.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CC(O)C3)ncc2[nH]1
Standard InChI: InChI=1S/C29H28N6O2/c1-18-2-5-22(29(37)34-10-8-21(9-11-34)20-6-3-19(14-30)4-7-20)12-24(18)28-32-25-13-27(31-15-26(25)33-28)35-16-23(36)17-35/h2-7,12-13,15,21,23,36H,8-11,16-17H2,1H3,(H,32,33)
Standard InChI Key: QSWWKRBOCUUOTP-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: 492.58 | Molecular Weight (Monoisotopic): 492.2274 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 6.04 | CX LogP: 3.91 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -1.39 |
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):