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ID: ALA3208768
Max Phase: Preclinical
Molecular Formula: C15H20N4O2S
Molecular Weight: 320.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
Standard InChI: InChI=1S/C15H20N4O2S/c1-6-21-15(20)13-12(17-9-18(2)3)11-10(19(4)5)7-8-16-14(11)22-13/h7-9H,6H2,1-5H3/b17-9+
Standard InChI Key: FVGBVZPZELYCND-RQZCQDPDSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Caspase-7 3146 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Caspase-1 6235 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Associated Targets(non-human)
Anthrax lethal factor 7585 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: 320.42 | Molecular Weight (Monoisotopic): 320.1307 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 2.21 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):