| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2137197
Max Phase: Preclinical
Molecular Formula: C26H29N3O4
Molecular Weight: 447.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C26H29N3O4/c1-15(30)24-20(28(2)13-16-7-8-22-23(11-16)33-14-32-22)12-21-25-18(9-10-29(21)26(24)31)17-5-3-4-6-19(17)27-25/h3-8,11,15,20-21,24,27,30H,9-10,12-14H2,1-2H3/t15-,20-,21-,24-/m0/s1
Standard InChI Key: CFNBSJDMYAEBMY-HOOUFKQNSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 447.54 | Molecular Weight (Monoisotopic): 447.2158 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.03 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 2.36 | CX LogD: 0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: 0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):