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ID: ALA1546346
Max Phase: Preclinical
Molecular Formula: C16H18N2S
Molecular Weight: 270.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C)nc2c(C)cccc2c1SCCC#N
Standard InChI: InChI=1S/C16H18N2S/c1-4-13-12(3)18-15-11(2)7-5-8-14(15)16(13)19-10-6-9-17/h5,7-8H,4,6,10H2,1-3H3
Standard InChI Key: BLCJFMITZKDTAW-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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: 270.40 | Molecular Weight (Monoisotopic): 270.1191 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.51 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):