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ID: ALA1726793
Max Phase: Preclinical
Molecular Formula: C18H19N3OS
Molecular Weight: 325.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
Standard InChI: InChI=1S/C18H19N3OS/c22-16(13-4-2-1-3-5-13)14-6-9-21(10-7-14)17-15-8-11-23-18(15)20-12-19-17/h1-5,8,11-12,14,16,22H,6-7,9-10H2
Standard InChI Key: MXWXZUSVLXTIAO-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: 325.44 | Molecular Weight (Monoisotopic): 325.1249 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):