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2-(Methylthio)-4-phenyl-6-propan-2-yl-1,3,5-triazine
ID: ALA1455032
Max Phase: Preclinical
Molecular Formula: C13H15N3S
Molecular Weight: 245.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(-c2ccccc2)nc(C(C)C)n1
Standard InChI: InChI=1S/C13H15N3S/c1-9(2)11-14-12(16-13(15-11)17-3)10-7-5-4-6-8-10/h4-9H,1-3H3
Standard InChI Key: ADZBSLTVZNNQJM-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: 245.35 | Molecular Weight (Monoisotopic): 245.0987 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.67 | 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: 1.74 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
