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ID: ALA2415041
Max Phase: Preclinical
Molecular Formula: C11H6ClN3S
Molecular Weight: 247.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(Cl)nc(=S)[nH]c1-c1ccccc1
Standard InChI: InChI=1S/C11H6ClN3S/c12-10-8(6-13)9(14-11(16)15-10)7-4-2-1-3-5-7/h1-5H,(H,14,15,16)
Standard InChI Key: YCPRAJZXZIBWFZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 247.71 | Molecular Weight (Monoisotopic): 246.9971 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -1.48 |
References
| 1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT.. (2013) Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives., 66 [PMID:23811090] [10.1016/j.ejmech.2013.05.028] |
