| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ACRYLONITRILE
ID: ALA445612
Max Phase: Preclinical
Molecular Formula: C3H3N
Molecular Weight: 53.06
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Acrylonitrile
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CC#N
Standard InChI: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Standard InChI Key: NLHHRLWOUZZQLW-UHFFFAOYSA-N
Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 53.06 | Molecular Weight (Monoisotopic): 53.0265 | AlogP: 0.70 | #Rotatable Bonds: 0 |
| Polar Surface Area: 23.79 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 0 | Heavy Atoms: 4 | QED Weighted: 0.37 | Np Likeness Score: 0.32 |
References
| 1. Rodríguez AM, Enriz RD, Santagata LN, Jáuregui EA, Pestchanker MJ, Giordano OS.. (1997) Structure-cytoprotective activity relationship of simple molecules containing an alpha,beta-unsaturated carbonyl system., 40 (12): [PMID:9191959] [10.1021/jm960280m] |
| 2. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. Galbiati A, Zana A, Conti P.. (2020) Covalent inhibitors of GAPDH: From unspecific warheads to selective compounds., 207 [PMID:32898762] [10.1016/j.ejmech.2020.112740] |
Source
Source(2):