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ID: ALA1723042
Max Phase: Preclinical
Molecular Formula: C20H21N3O2S
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
Standard InChI: InChI=1S/C20H21N3O2S/c1-25-20(24)17-12-16-18(21-13-22-19(16)26-17)23-9-7-15(8-10-23)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
Standard InChI Key: WXGSTWTUMFGESK-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: 367.47 | Molecular Weight (Monoisotopic): 367.1354 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):