ID: ALA1599838
Max Phase: Preclinical
Molecular Formula: C7H4ClNO3
Molecular Weight: 185.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cl)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
Standard InChI Key: SKDHHIUENRGTHK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 185.57 | Molecular Weight (Monoisotopic): 184.9880 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.21 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.40 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
| 2. Sun Y, Li Z, Yan X, Wang L, Meng F. (2009) Study on the quantitative structuretoxicity relationships of benzoic acid derivatives in rats via oral LD50, 18 (9): [10.1007/s00044-009-9162-3] |
| 3. PubChem BioAssay data set, |
Source(2):
