| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574471
Max Phase: Preclinical
Molecular Formula: C28H37N5O3
Molecular Weight: 491.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
Standard InChI: InChI=1S/C28H37N5O3/c1-32(2)18-8-4-7-17-29-28(35)30-22-14-11-21(19-22)27(34)33(3)23-15-12-20(13-16-23)26-31-24-9-5-6-10-25(24)36-26/h5-6,9-10,12-13,15-16,21-22H,4,7-8,11,14,17-19H2,1-3H3,(H2,29,30,35)/t21-,22+/m1/s1
Standard InChI Key: NQMSCMXZUAGEGE-YADHBBJMSA-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: Unknown | 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: 491.64 | Molecular Weight (Monoisotopic): 491.2896 | AlogP: 4.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 90.71 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 3.37 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.43 |
References
| 1. (2017) Cyclopentanecarboxamide derivatives, medicaments containing such compounds and their use, |
Source
Source(1):