ID: ALA176328
Chembl Id: CHEMBL176328
PubChem CID: 44386970
Max Phase: Preclinical
Molecular Formula: C10H7NO4
Molecular Weight: 205.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)C12
Standard InChI: InChI=1S/C10H7NO4/c11-4-3-10-2-1-5(15-10)6-7(10)9(13)14-8(6)12/h1-2,5-7H,3H2/t5-,6-,7?,10-/m0/s1
Standard InChI Key: UHGNEUKFFNEDRN-NOKMQZKLSA-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: 205.17 | Molecular Weight (Monoisotopic): 205.0375 | AlogP: -0.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.41 | CX LogD: -0.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.34 | Np Likeness Score: 1.32 |
| 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] |
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