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ID: ALA385423
Max Phase: Preclinical
Molecular Formula: C13H13ClN2O3
Molecular Weight: 280.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
Standard InChI: InChI=1S/C13H13ClN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-5-3-4-6-9(8)14/h3-6,11H,1-2H3,(H2,15,16,18)
Standard InChI Key: RFHMFKAFXHHIGW-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Riparian frogs 28 Activities
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Beta-glucuronidase 291 Activities
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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: 280.71 | Molecular Weight (Monoisotopic): 280.0615 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.13 |
References
| 1. Sujatha K, Shanmugam P, Perumal PT, Muralidharan D, Rajendran M.. (2006) Synthesis and cardiac effects of 3,4-dihydropyrimidin-2(1H)-one-5 carboxylates., 16 (18): [PMID:16824758] [10.1016/j.bmcl.2006.06.059] |
| 2. PubChem BioAssay data set, |
| 3. Ali F, Khan KM, Salar U, Iqbal S, Taha M, Ismail NH, Perveen S, Wadood A, Ghufran M, Ali B.. (2016) Dihydropyrimidones: As novel class of β-glucuronidase inhibitors., 24 (16): [PMID:27325448] [10.1016/j.bmc.2016.06.002] |
Source
Source(2):