ID: ALA2229360
Chembl Id: CHEMBL2229360
PubChem CID: 26500989
Max Phase: Preclinical
Molecular Formula: C12H20O5
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1
Standard InChI Key: KQJGPGHQDDZVHJ-KWMQPODMSA-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: 244.29 | Molecular Weight (Monoisotopic): 244.1311 | AlogP: 0.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: 2.45 |
| 1. Cimmino A, Andolfi A, Fondevilla S, Abouzeid MA, Rubiales D, Evidente A.. (2012) Pinolide, a new nonenolide produced by Didymella pinodes , the causal agent of ascochyta blight on Pisum sativum., 60 (21): [PMID:22568524] [10.1021/jf300824d] |
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