| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1720750
Max Phase: Preclinical
Molecular Formula: C20H21N3OS
Molecular Weight: 351.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2ncnc(N3CCC(C(=O)c4ccccc4)CC3)c2c1C
Standard InChI: InChI=1S/C20H21N3OS/c1-13-14(2)25-20-17(13)19(21-12-22-20)23-10-8-16(9-11-23)18(24)15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3
Standard InChI Key: PMNHLFLELQWCDB-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: 351.48 | Molecular Weight (Monoisotopic): 351.1405 | AlogP: 4.41 | #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: 3.73 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):