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ID: ALA1489399
Max Phase: Preclinical
Molecular Formula: C13H18N2OS
Molecular Weight: 250.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(=S)c2ccc(O)cc2)CC1
Standard InChI: InChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(17)11-3-5-12(16)6-4-11/h3-6,16H,2,7-10H2,1H3
Standard InChI Key: CCGJOMGWGAAKFE-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Regulator of G-protein signaling 4 13867 Activities
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HEK293 82097 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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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 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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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 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: 250.37 | Molecular Weight (Monoisotopic): 250.1140 | AlogP: 1.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 7.20 | CX LogP: 1.93 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):