| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746318
Max Phase: Preclinical
Molecular Formula: C16H11F3N6O2
Molecular Weight: 376.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc(OC(F)(F)F)ccc21
Standard InChI: InChI=1S/C16H11F3N6O2/c1-25-11-3-2-7(27-16(17,18)19)4-8(11)15(14(25)26)9(5-20)12(21)23-13-10(15)6-22-24-13/h2-4,6H,21H2,1H3,(H2,22,23,24)
Standard InChI Key: NMUWWNGBUPJBBU-UHFFFAOYSA-N
Associated Targets(Human)
5'-nucleotidase 622 Activities
Prostatic acid phosphatase 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
5'-nucleotidase 305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 376.30 | Molecular Weight (Monoisotopic): 376.0896 | AlogP: 1.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 120.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 2.80 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.93 |
References
| 1. Ashraf A,Shafiq Z,Khan Jadoon MS,Tahir MN,Pelletier J,Sevigny J,Yaqub M,Iqbal J. (2020) Synthesis, Characterization, and In Silico Studies of Novel Spirooxindole Derivatives as Ecto-5'-Nucleotidase Inhibitors., 11 (12): [PMID:33335662] [10.1021/acsmedchemlett.0c00343] |
Source
Source(1):