| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2144768
Max Phase: Preclinical
Molecular Formula: C21H28N4O8S
Molecular Weight: 496.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1
Standard InChI: InChI=1S/C21H28N4O8S/c1-2-32-21(28)23-7-5-22(6-8-23)19(26)14-25-17-13-16(3-4-18(17)33-15-20(25)27)34(29,30)24-9-11-31-12-10-24/h3-4,13H,2,5-12,14-15H2,1H3
Standard InChI Key: XWUTUCPXISLNTL-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Parathyroid hormone receptor 47172 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: 496.54 | Molecular Weight (Monoisotopic): 496.1628 | AlogP: -0.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.38 | CX LogD: -1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):