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ID: ALA3213646
Max Phase: Preclinical
Molecular Formula: C15H10N4OS
Molecular Weight: 294.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc2ccccc12
Standard InChI: InChI=1S/C15H10N4OS/c20-14-11-8-16-18-13(11)17-15(21)19(14)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,17,18,21)
Standard InChI Key: OAKCXVCPYVGGCC-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: 294.34 | Molecular Weight (Monoisotopic): 294.0575 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.88 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
