ID: ALA4205630
Chembl Id: CHEMBL4205630
PubChem CID: 145976865
Max Phase: Preclinical
Molecular Formula: C15H18N2O3S
Molecular Weight: 306.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(CC)NC(=S)NC1c1cccc(O)c1
Standard InChI: InChI=1S/C15H18N2O3S/c1-3-11-12(14(19)20-4-2)13(17-15(21)16-11)9-6-5-7-10(18)8-9/h5-8,13,18H,3-4H2,1-2H3,(H2,16,17,21)
Standard InChI Key: DNCVEVLZJIWZTM-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: 306.39 | Molecular Weight (Monoisotopic): 306.1038 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.37 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: 2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.82 |
| 1. 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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