ID: ALA2289111
Chembl Id: CHEMBL2289111
Cas Number: 87068-79-9
PubChem CID: 854182
Max Phase: Preclinical
Molecular Formula: C12H11NO5
Molecular Weight: 249.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1
Standard InChI Key: YDKPWVQMYIKVHO-MUWHJKNJSA-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: 249.22 | Molecular Weight (Monoisotopic): 249.0637 | AlogP: 0.12 | #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: 3.07 | CX Basic pKa: | CX LogP: 0.33 | CX LogD: -3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.18 |
| 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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