| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1714020
Max Phase: Preclinical
Molecular Formula: C22H23N3OS
Molecular Weight: 377.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C22H23N3OS/c26-20(15-6-2-1-3-7-15)16-10-12-25(13-11-16)21-19-17-8-4-5-9-18(17)27-22(19)24-14-23-21/h1-3,6-7,14,16H,4-5,8-13H2
Standard InChI Key: IWMFDPGHTVHDJI-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 1-alpha/beta 808 Activities
Signal transducer and activator of transcription 3 3313 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: 377.51 | Molecular Weight (Monoisotopic): 377.1562 | AlogP: 4.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.68 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):