ID: ALA55414
Chembl Id: CHEMBL55414
PubChem CID: 10478249
Max Phase: Preclinical
Molecular Formula: C29H27NO3
Molecular Weight: 437.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)c(CC(=O)O)n2C1
Standard InChI: InChI=1S/C29H27NO3/c1-29(2)18-25-28(20-9-5-3-6-10-20)27(24(17-26(31)32)30(25)19-29)21-13-15-23(16-14-21)33-22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3,(H,31,32)
Standard InChI Key: DIZUKZAJBYVZEK-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: 437.54 | Molecular Weight (Monoisotopic): 437.1991 | AlogP: 6.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.46 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.54 | CX Basic pKa: ┄ | CX LogP: 6.62 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.04 |
| 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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