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ID: ALA1714303
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O3S
Molecular Weight: 367.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCCC1
Standard InChI: InChI=1S/C16H18ClN3O3S/c17-12-4-6-13(7-5-12)22-10-14-18-19-16(23-14)24-11-15(21)20-8-2-1-3-9-20/h4-7H,1-3,8-11H2
Standard InChI Key: MLGPXEADJLQQRK-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
CCT2 T-complex protein 1 subunit beta (5007 Activities)
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vpr Aberrant vpr protein (14595 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: 367.86 | Molecular Weight (Monoisotopic): 367.0757 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):