ID: ALA363946
Chembl Id: CHEMBL363946
PubChem CID: 44393422
Max Phase: Preclinical
Molecular Formula: C22H30O6
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1
Standard InChI: InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19-,20-,21+/m0/s1
Standard InChI Key: ITIXNUZFXYCYOE-UXRIAZJMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 390.48 | Molecular Weight (Monoisotopic): 390.2042 | AlogP: 2.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 96.22 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.66 | CX Basic pKa: ┄ | CX LogP: 2.89 | CX LogD: 0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 1.46 |
| 1. Selliah RD, Hellberg MR, Sharif NA, McLaughlin MA, Williams GW, Scott DA, Earnest D, Haggard KS, Dean WD, Delgado P, Gaines MS, Conrow RE, Klimko PG.. (2004) AL-12182, a novel 11-oxa prostaglandin analog with topical ocular hypotensive activity in the monkey., 14 (17): [PMID:15357985] [10.1016/j.bmcl.2004.06.037] |
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