ID: ALA186684
Chembl Id: CHEMBL186684
PubChem CID: 44395006
Max Phase: Preclinical
Molecular Formula: C27H35FN2O4
Molecular Weight: 470.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)Cc1ccc(C(=O)O)c(OCCF)c1)c1ccccc1N1CCCCC1
Standard InChI: InChI=1S/C27H35FN2O4/c1-19(2)16-23(21-8-4-5-9-24(21)30-13-6-3-7-14-30)29-26(31)18-20-10-11-22(27(32)33)25(17-20)34-15-12-28/h4-5,8-11,17,19,23H,3,6-7,12-16,18H2,1-2H3,(H,29,31)(H,32,33)/t23-/m0/s1
Standard InChI Key: SOUVIYRQMIWZAJ-QHCPKHFHSA-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: 470.59 | Molecular Weight (Monoisotopic): 470.2581 | AlogP: 5.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 4.82 | CX LogP: 3.79 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.76 |
| 1. Wängler B, Beck C, Shiue CY, Schneider S, Schwanstecher C, Schwanstecher M, Feilen PJ, Alavi A, Rösch F, Schirrmacher R.. (2004) Synthesis and in vitro evaluation of (S)-2-([11C]methoxy)-4-[3-methyl-1-(2-piperidine-1-yl-phenyl)-butyl-carbamoyl]-benzoic acid ([11C]methoxy-repaglinide): a potential beta-cell imaging agent., 14 (20): [PMID:15380228] [10.1016/j.bmcl.2004.07.059] |
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