| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1834190
Max Phase: Preclinical
Molecular Formula: C24H29N5O2
Molecular Weight: 419.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
Standard InChI: InChI=1S/C24H29N5O2/c1-4-25-24(31)26-18-12-9-17(15-18)23(30)28(2)19-13-10-16(11-14-19)22-27-20-7-5-6-8-21(20)29(22)3/h5-8,10-11,13-14,17-18H,4,9,12,15H2,1-3H3,(H2,25,26,31)/t17-,18+/m1/s1
Standard InChI Key: OEAMUBIYDWCZGZ-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: 419.53 | Molecular Weight (Monoisotopic): 419.2321 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.60 |
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):