ID: ALA1707071
Chembl Id: CHEMBL1707071
PubChem CID: 28777638
Max Phase: Preclinical
Molecular Formula: C13H14ClNO4
Molecular Weight: 283.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(Cl)cc1NC(=O)C1CCOCC1
Standard InChI: InChI=1S/C13H14ClNO4/c14-9-1-2-10(13(17)18)11(7-9)15-12(16)8-3-5-19-6-4-8/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)
Standard InChI Key: QISNIJWRXLBXRT-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: 283.71 | Molecular Weight (Monoisotopic): 283.0611 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.56 | CX Basic pKa: ┄ | CX LogP: 2.54 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.35 |
| 1. PubChem BioAssay data set, |
Source(1):
