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ID: ALA3213747
Max Phase: Preclinical
Molecular Formula: C16H18FN3O2S
Molecular Weight: 335.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1C
Standard InChI: InChI=1S/C16H18FN3O2S/c1-18-16-19(2)15(21)14(23-16)10-11-3-4-13(12(17)9-11)20-5-7-22-8-6-20/h3-4,9-10H,5-8H2,1-2H3/b14-10-,18-16-
Standard InChI Key: NPTDQXSUQZRHQJ-FEGCFHEDSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 335.40 | Molecular Weight (Monoisotopic): 335.1104 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.76 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):