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ID: ALA1892666
Max Phase: Preclinical
Molecular Formula: C21H23BrN2O2
Molecular Weight: 415.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C21H23BrN2O2/c1-2-6-15-14-24(18-7-4-3-5-8-18)21(26)19(15)13-20(25)23-17-11-9-16(22)10-12-17/h3-5,7-12,15,19H,2,6,13-14H2,1H3,(H,23,25)/t15-,19+/m0/s1
Standard InChI Key: OSHGRADQSGQBFL-HNAYVOBHSA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 1 493 Activities
HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.33 | Molecular Weight (Monoisotopic): 414.0943 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):