ID: ALA2271245
Chembl Id: CHEMBL2271245
Cas Number: 2702-72-9
PubChem CID: 23676704
Product Number: D105022
Max Phase: Preclinical
Molecular Formula: C8H5Cl2NaO3
Molecular Weight: 221.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])COc1ccc(Cl)cc1Cl.[Na+]
Standard InChI: InChI=1S/C8H6Cl2O3.Na/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;/h1-3H,4H2,(H,11,12);/q;+1/p-1
Standard InChI Key: RFOHRSIAXQACDB-UHFFFAOYSA-M
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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: 221.04 | Molecular Weight (Monoisotopic): 219.9694 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.81 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: -0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.85 | Np Likeness Score: -1.33 |
| 1. Muro C, Yasuda M, Sakagami Y, Yamada T, Tsujibo H, Numata A, Inamori Y. (1996) Inhibitory Activities of Rhodanine Derivatives on Plant Growth, 60 (8): [10.1271/bbb.60.1368] |
| 2. Pernak J, Syguda A, Materna K, Janus E, Kardasz P, Praczyk T. (2012) 2,4-D based herbicidal ionic liquids, 68 (22): [10.1016/j.tet.2012.03.065] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
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