ID: ALA6951
Chembl Id: CHEMBL6951
PubChem CID: 44263911
Max Phase: Preclinical
Molecular Formula: C16H14O6
Molecular Weight: 302.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1
Standard InChI: InChI=1S/C16H14O6/c17-14(8-4-2-1-3-5-8)20-7-9-6-10-11-12(13(9)21-10)16(19)22-15(11)18/h1-5,9-13H,6-7H2/t9-,10+,11+,12+,13-/m1/s1
Standard InChI Key: SZDQLXRYGYIPFW-QNWJLWSRSA-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: 302.28 | Molecular Weight (Monoisotopic): 302.0790 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 0.87 |
| 1. Tatlock JH, Angelica Linton M, Hou XJ, Kissinger CR, Pelletier LA, Showalter RE, Tempczyk A, Ernest Villafranca J. (1997) Structure-based design of novel calcineurin (PP2B) inhibitors, 7 (8): [10.1016/S0960-894X(97)00141-8] |
| 2. 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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