| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1673316
Max Phase: Preclinical
Molecular Formula: C25H24N2O2
Molecular Weight: 384.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1
Standard InChI: InChI=1S/C25H24N2O2/c1-3-8-21(20-15-19-9-4-5-10-22(19)27-17-20)18-12-13-23(24(16-18)28-2)29-25-11-6-7-14-26-25/h4-7,9-17,21H,3,8H2,1-2H3
Standard InChI Key: RLLPUSMYKAVNKF-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trypanosoma cruzi 99888 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: 384.48 | Molecular Weight (Monoisotopic): 384.1838 | AlogP: 6.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.66 | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.76 |
References
| 1. King-Keller S, Li M, Smith A, Zheng S, Kaur G, Yang X, Wang B, Docampo R.. (2010) Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease., 54 (9): [PMID:20625148] [10.1128/aac.00313-10] |
Source
Source(1):