| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3289118
Max Phase: Preclinical
Molecular Formula: C14H8Cl2N2O
Molecular Weight: 291.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2ccccc12
Standard InChI: InChI=1S/C14H8Cl2N2O/c15-8-5-6-9(11(16)7-8)13-17-12-4-2-1-3-10(12)14(19)18-13/h1-7H,(H,17,18,19)
Standard InChI Key: GPNSXIKLBMCHCO-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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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 |
|---|
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: 291.14 | Molecular Weight (Monoisotopic): 290.0014 | AlogP: 3.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 3.06 | CX LogP: 3.84 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.27 |
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] |
Source
Source(1):