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ID: ALA1451261
Max Phase: Preclinical
Molecular Formula: C22H27N3O2S
Molecular Weight: 397.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C22H27N3O2S/c1-2-24-12-14-25(15-13-24)22(28)19-8-10-20(11-9-19)27-17-21(26)23-16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)
Standard InChI Key: IFUYIHTXPMRRFI-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Geminin 128009 Activities
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Alpha-galactosidase A 5444 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Putative uncharacterized protein 6616 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: 397.54 | Molecular Weight (Monoisotopic): 397.1824 | AlogP: 2.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: 7.21 | CX LogP: 2.83 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):