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ID: ALA3614040
Max Phase: Preclinical
Molecular Formula: C13H8N8O2S
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
Standard InChI: InChI=1S/C13H8N8O2S/c22-21(23)11-4-2-1-3-9(11)10-7-24-13(15-10)20-6-8(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19)
Standard InChI Key: XBTOPUQWHMBYJV-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3B 312 Activities
Phosphodiesterase 3A 3309 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: 340.33 | Molecular Weight (Monoisotopic): 340.0491 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.31 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 0.57 | CX LogP: 2.66 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -2.58 |
References
| 1. Duan LM, Yu HY, Li YL, Jia CJ.. (2015) Design and discovery of 2-(4-(1H-tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4-phenyl)thiazole derivatives as cardiotonic agents via inhibition of PDE3., 23 (18): [PMID:26319621] [10.1016/j.bmc.2015.08.002] |
Source
Source(1):