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ID: ALA1533246
Max Phase: Preclinical
Molecular Formula: C15H13FN4O2S
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
Standard InChI: InChI=1S/C15H13FN4O2S/c1-2-11(15(21)22)23-13-8-7-12-17-18-14(20(12)19-13)9-3-5-10(16)6-4-9/h3-8,11H,2H2,1H3,(H,21,22)
Standard InChI Key: NPZNJYWZTLCDLC-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Relaxin receptor 1 6345 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Eyes absent homolog 2 5884 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Prion protein 409 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Putative uncharacterized protein 6616 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: 332.36 | Molecular Weight (Monoisotopic): 332.0743 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.38 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 1.07 | CX LogP: 3.34 | CX LogD: -0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):