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ID: ALA1725038
Max Phase: Preclinical
Molecular Formula: C17H13N7S
Molecular Weight: 347.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
Standard InChI: InChI=1S/C17H13N7S/c1-2-6-12(7-3-1)14-11-25-17-20-19-16(24(17)21-14)10-23-15-9-5-4-8-13(15)18-22-23/h1-9H,10-11H2
Standard InChI Key: YAPDEQMFYHYSIF-UHFFFAOYSA-N
Associated Targets(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: 347.41 | Molecular Weight (Monoisotopic): 347.0953 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.66 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
