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ID: ALA3391711
Max Phase: Preclinical
Molecular Formula: C13H17N3OS
Molecular Weight: 263.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1
Standard InChI: InChI=1S/C13H17N3OS/c1-7(2)11-4-8-9(5-14)12(15)16(3)13(18)10(8)6-17-11/h7,11H,4,6,15H2,1-3H3
Standard InChI Key: POGMJOBNLOMCME-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: 263.37 | Molecular Weight (Monoisotopic): 263.1092 | AlogP: 2.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
