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ID: ALA1550586
Max Phase: Preclinical
Molecular Formula: C18H22N2OS
Molecular Weight: 314.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1ccc(NC(S)=Nc2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C18H22N2OS/c1-4-13(2)14-5-7-15(8-6-14)19-18(22)20-16-9-11-17(21-3)12-10-16/h5-13H,4H2,1-3H3,(H2,19,20,22)
Standard InChI Key: IOJLUTCFOLKQCN-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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Vitamin D receptor 26531 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Beta-galactosidase 1278 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
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Properties
| Molecular Weight: 314.45 | Molecular Weight (Monoisotopic): 314.1453 | AlogP: 5.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.62 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.20 | CX Basic pKa: 14.45 | CX LogP: 7.07 | CX LogD: 7.07 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):