ID: ALA3334710
Chembl Id: CHEMBL3334710
PubChem CID: 118713987
Max Phase: Preclinical
Molecular Formula: C19H21ClO6
Molecular Weight: 380.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2
Standard InChI: InChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3/b6-4+/t11-/m0/s1
Standard InChI Key: WJNTWPSDKYZENI-MALLOTDXSA-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: 380.82 | Molecular Weight (Monoisotopic): 380.1027 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.96 | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 2.03 |
| 1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH.. (2014) Greensporones: resorcylic acid lactones from an aquatic Halenospora sp., 77 (9): [PMID:25093280] [10.1021/np500497r] |
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