| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788305
Max Phase: Preclinical
Molecular Formula: C17H13F3N6O2
Molecular Weight: 390.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(OC(F)(F)F)cc31)C(C#N)=C(N)N2
Standard InChI: InChI=1S/C17H13F3N6O2/c1-7-12-14(25-24-7)23-13(22)10(6-21)16(12)9-5-8(28-17(18,19)20)3-4-11(9)26(2)15(16)27/h3-5H,22H2,1-2H3,(H2,23,24,25)
Standard InChI Key: CRIZPUGEWGISQB-UHFFFAOYSA-N
Associated Targets(Human)
5'-nucleotidase 622 Activities
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 |
|---|
Properties
| Molecular Weight: 390.33 | Molecular Weight (Monoisotopic): 390.1052 | AlogP: 2.00 | #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: 11.35 | CX Basic pKa: 3.23 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.87 |
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):