| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA416343
Max Phase: Preclinical
Molecular Formula: C26H32N2O3
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2c(C)n(CCCCCN3CCOCC3)c3ccccc23)cc1
Standard InChI: InChI=1S/C26H32N2O3/c1-20-25(26(29)21-10-12-22(30-2)13-11-21)23-8-4-5-9-24(23)28(20)15-7-3-6-14-27-16-18-31-19-17-27/h4-5,8-13H,3,6-7,14-19H2,1-2H3
Standard InChI Key: ZMJYSYKXFMOMBV-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin-H2 D-isomerase 67 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.55 | Molecular Weight (Monoisotopic): 420.2413 | AlogP: 4.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.97 | CX LogP: 4.62 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.97 |
References
| 1. Bell MR, D'Ambra TE, Kumar V, Eissenstat MA, Herrmann JL, Wetzel JR, Rosi D, Philion RE, Daum SJ, Hlasta DJ.. (1991) Antinociceptive (aminoalkyl)indoles., 34 (3): [PMID:1900533] [10.1021/jm00107a034] |
Source
Source(1):