| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2419777
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S
Molecular Weight: 289.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cc(SC)nc(N)n2)ccc1O
Standard InChI: InChI=1S/C14H15N3O2S/c1-19-12-7-9(4-6-11(12)18)3-5-10-8-13(20-2)17-14(15)16-10/h3-8,18H,1-2H3,(H2,15,16,17)/b5-3+
Standard InChI Key: CBBKJJWHMHCZSR-HWKANZROSA-N
Associated Targets(non-human)
Syrian golden hamster 1610 Activities
Leishmania donovani 89745 Activities
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Vero 26788 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: 289.36 | Molecular Weight (Monoisotopic): 289.0885 | AlogP: 2.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 4.21 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.12 |
References
| 1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S.. (2013) Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents., 23 (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060] |
Source
Source(1):