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ID: ALA273700
Max Phase: Preclinical
Molecular Formula: C27H34N2O3
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2c(C)n(CCCCCCN3CCOCC3)c3ccccc23)cc1
Standard InChI: InChI=1S/C27H34N2O3/c1-21-26(27(30)22-11-13-23(31-2)14-12-22)24-9-5-6-10-25(24)29(21)16-8-4-3-7-15-28-17-19-32-20-18-28/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3
Standard InChI Key: MVRWCVWBFVDYST-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 |
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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: 434.58 | Molecular Weight (Monoisotopic): 434.2569 | AlogP: 5.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 5.06 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.94 |
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):