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2-(4-Chlorophenyl)-4-(ethylthio)-6-(1-pyrrolidinyl)pyrimidine
ID: ALA1407233
Max Phase: Preclinical
Molecular Formula: C16H18ClN3S
Molecular Weight: 319.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C16H18ClN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3
Standard InChI Key: ZXEOCKPUJOLSPH-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: 319.86 | Molecular Weight (Monoisotopic): 319.0910 | AlogP: 4.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.41 | CX LogP: 5.69 | CX LogD: 5.68 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
