ID: ALA1834179
Chembl Id: CHEMBL1834179
PubChem CID: 52914173
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
Standard InChI: InChI=1S/C22H26N2O2/c1-3-21(25)23-19-12-9-18(15-19)22(26)24(2)20-13-10-17(11-14-20)16-7-5-4-6-8-16/h4-8,10-11,13-14,18-19H,3,9,12,15H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
Standard InChI Key: PORBLGJUJCANDZ-MOPGFXCFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.89 | Np Likeness Score: -1.11 |
| 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, |
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