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ID: ALA1711489
Max Phase: Preclinical
Molecular Formula: C23H27N3OS
Molecular Weight: 393.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
Standard InChI: InChI=1S/C23H27N3OS/c1-15-24-22(20-18-9-5-6-10-19(18)28-23(20)25-15)26-13-11-17(12-14-26)21(27)16-7-3-2-4-8-16/h2-4,7-8,17,21,27H,5-6,9-14H2,1H3
Standard InChI Key: SLVFFAQMKWGIAS-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: 393.56 | Molecular Weight (Monoisotopic): 393.1875 | AlogP: 4.83 | #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: 4.70 | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):