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ID: ALA1711955
Max Phase: Preclinical
Molecular Formula: C29H31N3S
Molecular Weight: 453.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)c3c4c(sc3n2)CCCC4)cc1
Standard InChI: InChI=1S/C29H31N3S/c1-3-9-21(10-4-1)19-23-15-17-32(18-16-23)28-27-24-13-7-8-14-25(24)33-29(27)31-26(30-28)20-22-11-5-2-6-12-22/h1-6,9-12,23H,7-8,13-20H2
Standard InChI Key: XWVGOOYDDXSLLC-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: 453.66 | Molecular Weight (Monoisotopic): 453.2239 | AlogP: 6.62 | #Rotatable Bonds: 5 |
| 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: 3.82 | CX LogP: 8.63 | CX LogD: 8.63 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):