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ID: ALA1736997
Max Phase: Preclinical
Molecular Formula: C24H23N3S
Molecular Weight: 385.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
Standard InChI: InChI=1S/C24H23N3S/c1-3-7-18(8-4-1)15-19-11-13-27(14-12-19)23-22-21(20-9-5-2-6-10-20)16-28-24(22)26-17-25-23/h1-10,16-17,19H,11-15H2
Standard InChI Key: HDQZPFYSPXWUDT-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: 385.54 | Molecular Weight (Monoisotopic): 385.1613 | AlogP: 5.82 | #Rotatable Bonds: 4 |
| 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: 3.83 | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):