ID: ALA1834195
Chembl Id: CHEMBL1834195
PubChem CID: 56675411
Max Phase: Preclinical
Molecular Formula: C23H25N3O4
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
Standard InChI: InChI=1S/C23H25N3O4/c1-26(23(28)16-7-10-17(13-16)24-21(27)14-29-2)18-11-8-15(9-12-18)22-25-19-5-3-4-6-20(19)30-22/h3-6,8-9,11-12,16-17H,7,10,13-14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
Standard InChI Key: BOPUZXPMNOAYAM-SJORKVTESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 407.47 | Molecular Weight (Monoisotopic): 407.1845 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.16 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.59 |
| 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(2):
