| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1834191
Max Phase: Preclinical
Molecular Formula: C29H39N5O2
Molecular Weight: 489.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
Standard InChI: InChI=1S/C29H39N5O2/c1-32(2)19-9-5-6-12-27(35)30-23-16-13-22(20-23)29(36)33(3)24-17-14-21(15-18-24)28-31-25-10-7-8-11-26(25)34(28)4/h7-8,10-11,14-15,17-18,22-23H,5-6,9,12-13,16,19-20H2,1-4H3,(H,30,35)/t22-,23+/m1/s1
Standard InChI Key: CGYQYUCLJUDKAW-PKTZIBPZSA-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: 489.66 | Molecular Weight (Monoisotopic): 489.3104 | AlogP: 4.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.47 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 3.91 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.26 |
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):