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ID: ALA1673322
Max Phase: Preclinical
Molecular Formula: C16H11Cl2N3O2
Molecular Weight: 348.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ncnc2cc(Cl)ccc12)Nc1ccccc1Cl
Standard InChI: InChI=1S/C16H11Cl2N3O2/c17-10-5-6-11-14(7-10)19-9-20-16(11)23-8-15(22)21-13-4-2-1-3-12(13)18/h1-7,9H,8H2,(H,21,22)
Standard InChI Key: GMMZWHFJXLGZOX-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
Trypanosoma cruzi 99888 Activities
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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: 348.19 | Molecular Weight (Monoisotopic): 347.0228 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 2.31 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.09 |
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):