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ID: ALA174701
Max Phase: Preclinical
Molecular Formula: C15H14ClNO4
Molecular Weight: 307.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1C(C(=O)Nc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2
Standard InChI: InChI=1S/C15H14ClNO4/c1-20-15(19)13-11-7-6-10(21-11)12(13)14(18)17-9-4-2-8(16)3-5-9/h2-7,10-13H,1H3,(H,17,18)/t10-,11+,12?,13?/m1/s1
Standard InChI Key: XIWDKKMLXLWQMI-IALDZJHCSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 307.73 | Molecular Weight (Monoisotopic): 307.0611 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.67 |
References
| 1. Hart ME, Chamberlin AR, Walkom C, Sakoff JA, McCluskey A.. (2004) Modified norcantharidins; synthesis, protein phosphatases 1 and 2A inhibition, and anticancer activity., 14 (8): [PMID:15050639] [10.1016/j.bmcl.2004.01.093] |
