ID: ALA522813
Chembl Id: CHEMBL522813
PubChem CID: 44139719
Max Phase: Preclinical
Molecular Formula: C25H26ClNO9
Molecular Weight: 519.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C25H26ClNO9/c1-12-16(10-20(28)35-11-19-21(29)22(30)23(31)25(33)36-19)17-9-15(34-2)7-8-18(17)27(12)24(32)13-3-5-14(26)6-4-13/h3-9,19,21-23,25,29-31,33H,10-11H2,1-2H3/t19-,21-,22+,23-,25-/m1/s1
Standard InChI Key: KURMVZVFDHBCQJ-FGBFUVBKSA-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: 519.93 | Molecular Weight (Monoisotopic): 519.1296 | AlogP: 1.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 147.68 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: ┄ | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: 0.26 |
| 1. Gynther M, Ropponen J, Laine K, Leppänen J, Haapakoski P, Peura L, Järvinen T, Rautio J.. (2009) Glucose promoiety enables glucose transporter mediated brain uptake of ketoprofen and indomethacin prodrugs in rats., 52 (10): [PMID:19402664] [10.1021/jm8015409] |
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