ID: ALA1834186
Chembl Id: CHEMBL1834186
PubChem CID: 56675407
Max Phase: Preclinical
Molecular Formula: C22H24N4O2
Molecular Weight: 376.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
Standard InChI: InChI=1S/C22H24N4O2/c1-14(27)23-17-10-7-16(13-17)22(28)26(2)18-11-8-15(9-12-18)21-24-19-5-3-4-6-20(19)25-21/h3-6,8-9,11-12,16-17H,7,10,13H2,1-2H3,(H,23,27)(H,24,25)/t16-,17+/m1/s1
Standard InChI Key: STBXNCZYNRFWFR-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: 376.46 | Molecular Weight (Monoisotopic): 376.1899 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.52 | CX Basic pKa: 5.16 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.20 |
| 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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