ID: ALA1813126
Chembl Id: CHEMBL1813126
PubChem CID: 4582350
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC(=O)Nc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C12H13NO5/c1-2-18-11(15)7-10(14)13-9-5-3-8(4-6-9)12(16)17/h3-6H,2,7H2,1H3,(H,13,14)(H,16,17)
Standard InChI Key: CIIBCTSKJNXPLW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.16 | CX Basic pKa: ┄ | CX LogP: 1.26 | CX LogD: -1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.87 |
| 1. Serafin K, Mazur P, Bak A, Laine E, Tchertanov L, Mouscadet JF, Polanski J.. (2011) Ethyl malonate amides: a diketo acid offspring fragment for HIV integrase inhibition., 19 (16): [PMID:21767953] [10.1016/j.bmc.2011.06.054] |
| 2. Lee S, Kim DG, Kim K, Kim T, Lim S, Kong H, Kim S, Suh YG.. (2020) 2-Aminophenylpyrimidines as Novel Inhibitors of Aminoacyl-tRNA Synthetase Interacting Multifunctional Protein 2 (AIMP2)-DX2 for Lung Cancer Treatment., 63 (8): [PMID:32208684] [10.1021/acs.jmedchem.9b01765] |
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