| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3289117
Max Phase: Preclinical
Molecular Formula: C14H10N2O3
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12
Standard InChI: InChI=1S/C14H10N2O3/c17-11-6-5-8(7-12(11)18)13-15-10-4-2-1-3-9(10)14(19)16-13/h1-7,17-18H,(H,15,16,19)
Standard InChI Key: VQZGOTKVGJAWAS-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucuronidase 537 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Thymidine phosphorylase 531 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 254.25 | Molecular Weight (Monoisotopic): 254.0691 | AlogP: 2.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 4.11 | CX LogP: 2.02 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -0.24 |
References
| 1. Khan KM, Saad SM, Shaikh NN, Hussain S, Fakhri MI, Perveen S, Taha M, Choudhary MI.. (2014) Synthesis and β-glucuronidase inhibitory activity of 2-arylquinazolin-4(3H)-ones., 22 (13): [PMID:24844756] [10.1016/j.bmc.2014.04.039] |
| 2. Javaid K, Saad SM, Rasheed S, Moin ST, Syed N, Fatima I, Salar U, Khan KM, Perveen S, Choudhary MI.. (2015) 2-Arylquinazolin-4(3H)-ones: A new class of α-glucosidase inhibitors., 23 (23): [PMID:26552899] [10.1016/j.bmc.2015.10.038] |
| 3. Khan I, Zaib S, Batool S, Abbas N, Ashraf Z, Iqbal J, Saeed A.. (2016) Quinazolines and quinazolinones as ubiquitous structural fragments in medicinal chemistry: An update on the development of synthetic methods and pharmacological diversification., 24 (11): [PMID:27112448] [10.1016/j.bmc.2016.03.031] |
| 4. Bera H, Chigurupati S.. (2016) Recent discovery of non-nucleobase thymidine phosphorylase inhibitors targeting cancer., 124 [PMID:27783978] [10.1016/j.ejmech.2016.10.032] |
| 5. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
Source
Source(1):