| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1834185
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3cn4ccccc4n3)cc2)C1
Standard InChI: InChI=1S/C23H26N4O2/c1-3-22(28)24-18-10-7-17(14-18)23(29)26(2)19-11-8-16(9-12-19)20-15-27-13-5-4-6-21(27)25-20/h4-6,8-9,11-13,15,17-18H,3,7,10,14H2,1-2H3,(H,24,28)/t17-,18+/m1/s1
Standard InChI Key: UJGNDBJGAGNOIV-MSOLQXFVSA-N
Associated Targets(Human)
FASN Tchem Fatty acid synthase (3390 Activities)
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: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.39 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -2.00 |
References
| 1. Kley JT, Mack J, Hamilton B, Scheuerer S, Redemann N.. (2011) Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure., 21 (19): [PMID:21873051] [10.1016/j.bmcl.2011.07.083] |
| 2. (2017) Cyclopentanecarboxamide derivatives, medicaments containing such compounds and their use, |
Source
Source(2):