ID: ALA1834196
Chembl Id: CHEMBL1834196
PubChem CID: 56678755
Max Phase: Preclinical
Molecular Formula: C23H26N4O3
Molecular Weight: 406.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
Standard InChI: InChI=1S/C23H26N4O3/c1-3-24-23(29)25-17-11-8-16(14-17)22(28)27(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)30-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H2,24,25,29)/t16-,17+/m1/s1
Standard InChI Key: QMMKTTMNMBWFNU-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: 406.49 | Molecular Weight (Monoisotopic): 406.2005 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.20 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.67 |
| 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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