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ID: ALA1603731
Max Phase: Preclinical
Molecular Formula: C11H15N3O2S
Molecular Weight: 253.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN=C(S)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C11H15N3O2S/c1-2-3-8-12-11(17)13-9-4-6-10(7-5-9)14(15)16/h4-7H,2-3,8H2,1H3,(H2,12,13,17)
Standard InChI Key: RHTAXRZMJSEZJV-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
MCOLN3 protein 319 Activities
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Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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High-affinity choline transporter 1462 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 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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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Latent membrane protein 1 726 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: 253.33 | Molecular Weight (Monoisotopic): 253.0885 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.80 | CX Basic pKa: 5.43 | CX LogP: 3.50 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.21 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):