| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1712106
Max Phase: Preclinical
Molecular Formula: C22H25N3S
Molecular Weight: 363.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
Standard InChI: InChI=1S/C22H25N3S/c1-2-6-16(7-3-1)14-17-10-12-25(13-11-17)21-20-18-8-4-5-9-19(18)26-22(20)24-15-23-21/h1-3,6-7,15,17H,4-5,8-14H2
Standard InChI Key: KJWBUEGRVTXADP-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: 363.53 | Molecular Weight (Monoisotopic): 363.1769 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.68 | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):