ID: ALA360610
Chembl Id: CHEMBL360610
PubChem CID: 44394970
Max Phase: Preclinical
Molecular Formula: C26H34N2O4
Molecular Weight: 438.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
Standard InChI: InChI=1S/C26H34N2O4/c1-18(2)15-22(20-9-5-6-10-23(20)28-13-7-4-8-14-28)27-25(29)17-19-11-12-21(26(30)31)24(16-19)32-3/h5-6,9-12,16,18,22H,4,7-8,13-15,17H2,1-3H3,(H,27,29)(H,30,31)/t22-/m0/s1
Standard InChI Key: OJEHHOORWJQTJV-QFIPXVFZSA-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 |
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| Molecular Weight: 438.57 | Molecular Weight (Monoisotopic): 438.2519 | AlogP: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.68 | CX Basic pKa: 4.82 | CX LogP: 3.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.62 |
| 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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