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ID: ALA1472105
Max Phase: Preclinical
Molecular Formula: C14H17N3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(Cc2nnc(S)nc2O)cc1
Standard InChI: InChI=1S/C14H17N3OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(18)15-13(19)17-16-11/h4-7H,8H2,1-3H3,(H2,15,17,18,19)
Standard InChI Key: QHXLBOSHWBLWNC-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: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: 1.01 | CX LogP: 3.64 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
