ID: ALA54658
Chembl Id: CHEMBL54658
PubChem CID: 10089981
Max Phase: Preclinical
Molecular Formula: C23H23NO3
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(O)cc3)c(CC(=O)O)n2C1
Standard InChI: InChI=1S/C23H23NO3/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(25)11-9-16)18(12-20(26)27)24(19)14-23/h3-11,25H,12-14H2,1-2H3,(H,26,27)
Standard InChI Key: DEHBTHPQBPZOGK-UHFFFAOYSA-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: 361.44 | Molecular Weight (Monoisotopic): 361.1678 | AlogP: 4.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.46 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.69 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: 0.25 |
| 1. Laufer SA, Augustin J, Dannhardt G, Kiefer W.. (1994) (6,7-Diaryldihydropyrrolizin-5-yl)acetic acids, a novel class of potent dual inhibitors of both cyclooxygenase and 5-lipoxygenase., 37 (12): [PMID:8021931] [10.1021/jm00038a021] |
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