ID: ALA2289108
Chembl Id: CHEMBL2289108
PubChem CID: 76331153
Max Phase: Preclinical
Molecular Formula: C12H9Cl2NO5
Molecular Weight: 318.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
Standard InChI: InChI=1S/C12H9Cl2NO5/c1-4(16)9(12(19)20)15-10(17)5-2-7(13)8(14)3-6(5)11(15)18/h2-4,9,16H,1H3,(H,19,20)/t4-,9+/m1/s1
Standard InChI Key: ZQDDCKASLSUZTA-MOFOKWOHSA-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: 318.11 | Molecular Weight (Monoisotopic): 316.9858 | AlogP: 1.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.91 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.82 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: -1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.32 |
| 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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