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2-NITROANILINE
ID: ALA274009
Max Phase: Preclinical
Molecular Formula: C6H6N2O2
Molecular Weight: 138.13
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 2-Nitro-Phenylamine | 2-Nitroaniline
Synonyms from Alternative Forms(2):
Canonical SMILES: Nc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
Standard InChI Key: DPJCXCZTLWNFOH-UHFFFAOYSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Glucocorticoid receptor 14987 Activities
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Interleukin-8 642 Activities
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Associated Targets(non-human)
Transcriptional activator protein luxR 400 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: 138.13 | Molecular Weight (Monoisotopic): 138.0429 | AlogP: 1.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.95 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.36 | Np Likeness Score: -1.32 |
References
| 1. Dunn WJ, Koehler MG, Grigoras S.. (1987) The role of solvent-accessible surface area in determining partition coefficients., 30 (7): [PMID:3599019] [10.1021/jm00390a002] |
| 2. Caron G, Ermondi G.. (2005) Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk)., 48 (9): [PMID:15857133] [10.1021/jm048980b] |
| 3. Fujikawa M, Nakao K, Shimizu R, Akamatsu M.. (2007) QSAR study on permeability of hydrophobic compounds with artificial membranes., 15 (11): [PMID:17418579] [10.1016/j.bmc.2007.03.040] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 8. Majik MS,Gawas UB,Mandrekar VK. (2020) Next generation quorum sensing inhibitors: Accounts on structure activity relationship studies and biological activities., 28 (21): [PMID:33065436] [10.1016/j.bmc.2020.115728] |
Source
Source(3):