ID: ALA1334361
Chembl Id: CHEMBL1334361
Cas Number: 188780-24-7
PubChem CID: 296188
Max Phase: Preclinical
Molecular Formula: C13H14N2O3
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1c1ccccc1
Standard InChI: InChI=1S/C13H14N2O3/c1-8-10(12(16)18-2)11(15-13(17)14-8)9-6-4-3-5-7-9/h3-7,11H,1-2H3,(H2,14,15,17)
Standard InChI Key: ZZQDAVSMSTUQAQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 246.27 | Molecular Weight (Monoisotopic): 246.1004 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.64 | CX Basic pKa: ┄ | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.82 |
| 1. PubChem BioAssay data set, |
| 2. Gangwar N, Kasana VK. (2012) 3,4-Dihydropyrimidin-2(1H)-one derivatives: Organocatalysed microwave assisted synthesis and evaluation of their antioxidant activity, 21 (12): [10.1007/s00044-012-9987-z] |
| 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] |
| 4. Damgaard M, Al-Khawaja A, Nittegaard-Nielsen M, Petersen RF, Wellendorph P, Frølund B.. (2017) Monastrol, a 3,4-dihydropyrimidin-2(1H)-thione, as structural scaffold for the development of modulators for GHB high-affinity binding sites and α1β2δ GABAA receptors., 138 [PMID:28683403] [10.1016/j.ejmech.2017.06.024] |
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