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ID: ALA1423660
Max Phase: Preclinical
Molecular Formula: C16H17N3O2S
Molecular Weight: 315.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNc2ncnc3sccc23)cc1OC
Standard InChI: InChI=1S/C16H17N3O2S/c1-20-13-4-3-11(9-14(13)21-2)5-7-17-15-12-6-8-22-16(12)19-10-18-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,17,18,19)
Standard InChI Key: HZSOEMDGVPQNDT-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Jurkat 10389 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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INS1 2867 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: 315.40 | Molecular Weight (Monoisotopic): 315.1041 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):