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ID: ALA4862024
Max Phase: Preclinical
Molecular Formula: C13H13F3N2O3
Molecular Weight: 302.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
Standard InChI: InChI=1S/C13H13F3N2O3/c1-3-20-10-5-4-8(6-9(10)13(14,15)16)11-7(2)21-12(19)18-17-11/h4-7H,3H2,1-2H3,(H,18,19)/t7-/m0/s1
Standard InChI Key: GKCRJVINJPUMCL-ZETCQYMHSA-N
Associated Targets(Human)
HeLa 62764 Activities
SK-MEL3 228 Activities
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IGR-37 cell line 15 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 3B 312 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 302.25 | Molecular Weight (Monoisotopic): 302.0878 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.52 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.78 |
References
| 1. Sabnis RW.. (2021) Novel Dihydrooxadiazinones as PDE3 Inhibitors for Treating Cancer., 12 (7.0): [PMID:34267873] [10.1021/acsmedchemlett.1c00317] |
Source
Source(1):