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ID: ALA1729867
Max Phase: Preclinical
Molecular Formula: C18H16FN3OS
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(c2ncnc3sccc23)CC1
Standard InChI: InChI=1S/C18H16FN3OS/c19-14-3-1-12(2-4-14)16(23)13-5-8-22(9-6-13)17-15-7-10-24-18(15)21-11-20-17/h1-4,7,10-11,13H,5-6,8-9H2
Standard InChI Key: OGEOPCYGVYMXDV-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: 341.41 | Molecular Weight (Monoisotopic): 341.0998 | AlogP: 3.93 | #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: 3.95 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):