ID: ALA2289103
Chembl Id: CHEMBL2289103
PubChem CID: 76323923
Max Phase: Preclinical
Molecular Formula: C12H7Cl2NO4
Molecular Weight: 300.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C(/C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
Standard InChI: InChI=1S/C12H7Cl2NO4/c1-2-9(12(18)19)15-10(16)5-3-7(13)8(14)4-6(5)11(15)17/h2-4H,1H3,(H,18,19)/b9-2-
Standard InChI Key: FWMXXJHMPXUGOW-MBXJOHMKSA-N
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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: 300.10 | Molecular Weight (Monoisotopic): 298.9752 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.13 |
| 1. TANAKA S, KATAYAMA M. (2000) Hydrogenated and Dichiorinated N-Phthaloyl-L-threonines and Their Dehydrated Phthalimides with Root Growth-promoting Activity for Rice Seedings, 25 (2): [10.1584/jpestics.25.133] |
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