ID: ALA2261697
Chembl Id: CHEMBL2261697
PubChem CID: 11651834
Max Phase: Preclinical
Molecular Formula: C13H14N2O2S
Molecular Weight: 262.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
Standard InChI: InChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-4-3-5-10(17)6-9/h3-6,12,17H,1-2H3,(H2,14,15,18)
Standard InChI Key: CSAFSEHLAPBWRR-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 262.33 | Molecular Weight (Monoisotopic): 262.0776 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.38 | CX Basic pKa: ┄ | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.65 |
| 1. Saudi MNS, Gaafar MR, El-Azzouni MZ, Ibrahim MA, Eissa MM. (2008) Synthesis and evaluation of some pyrimidine analogs against toxoplasmosis, 17 (9): [10.1007/s00044-008-9097-0] |
| 2. 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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