The store will not work correctly when cookies are disabled.
SID47197042
ID: ALA3193161
Chembl Id: CHEMBL3193161
PubChem CID: 6863578
Max Phase: Preclinical
Molecular Formula: C13H14N4S
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=C/c1ccccc1)/C=N/n1c(C)nnc1S
Standard InChI: InChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)/b10-8-,14-9+
Standard InChI Key: CVGOFVLFLMTLSP-YYTLBARXSA-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 |
|---|
Calculated Properties
| Molecular Weight: 258.35 | Molecular Weight (Monoisotopic): 258.0939 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.75 | CX Basic pKa: 6.76 | CX LogP: 1.67 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
