ID: ALA1325638
Chembl Id: CHEMBL1325638
PubChem CID: 5307194
Max Phase: Preclinical
Molecular Formula: C7H12N4OS
Molecular Weight: 200.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1n[nH]c(NC(C)=O)n1
Standard InChI: InChI=1S/C7H12N4OS/c1-3-4-13-7-9-6(10-11-7)8-5(2)12/h3-4H2,1-2H3,(H2,8,9,10,11,12)
Standard InChI Key: QURASSNYVOMDDW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 200.27 | Molecular Weight (Monoisotopic): 200.0732 | AlogP: 1.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: ┄ | CX LogP: 1.60 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: -2.25 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
