ID: ALA2289107
Chembl Id: CHEMBL2289107
PubChem CID: 76316569
Max Phase: Preclinical
Molecular Formula: C12H13NO4
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C(/C(=O)O)N1C(=O)C2=C(CCCC2)C1=O
Standard InChI: InChI=1S/C12H13NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2H,3-6H2,1H3,(H,16,17)/b9-2-
Standard InChI Key: MKIBLJCFVBCXKI-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: 235.24 | Molecular Weight (Monoisotopic): 235.0845 | AlogP: 1.21 | #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: 3.76 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: -2.08 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.78 |
| 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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