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ID: ALA1736334
Max Phase: Preclinical
Molecular Formula: C27H34N4OS
Molecular Weight: 462.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CC2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1
Standard InChI: InChI=1S/C27H34N4OS/c1-2-6-20(7-3-1)18-21-10-12-31(13-11-21)26-25-22-8-4-5-9-23(22)33-27(25)29-24(28-26)19-30-14-16-32-17-15-30/h1-3,6-7,21H,4-5,8-19H2
Standard InChI Key: YKLWALAYHWOERT-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: 462.66 | Molecular Weight (Monoisotopic): 462.2453 | AlogP: 4.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.49 | 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: 4.75 | CX LogP: 6.42 | CX LogD: 6.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):