| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780721
Max Phase: Preclinical
Molecular Formula: C16H13ClN6O
Molecular Weight: 340.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(Cl)cc31)C(C#N)=C(N)N2
Standard InChI: InChI=1S/C16H13ClN6O/c1-7-12-14(22-21-7)20-13(19)10(6-18)16(12)9-5-8(17)3-4-11(9)23(2)15(16)24/h3-5H,19H2,1-2H3,(H2,20,21,22)
Standard InChI Key: NSFKFNALJQVEHP-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: 340.77 | Molecular Weight (Monoisotopic): 340.0839 | AlogP: 1.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 110.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 3.23 | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.99 |
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):