ID: ALA4515374
Chembl Id: CHEMBL4515374
PubChem CID: 124108266
Max Phase: Preclinical
Molecular Formula: C14H12N4OS2
Molecular Weight: 316.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CNC2
Standard InChI: InChI=1S/C14H12N4OS2/c1-7(19)17-13-12(8-4-16-6-11(8)21-13)14-18-9-5-15-3-2-10(9)20-14/h2-3,5,16H,4,6H2,1H3,(H,17,19)
Standard InChI Key: DXGWSUXSEHQONM-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 316.41 | Molecular Weight (Monoisotopic): 316.0453 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.56 | CX Basic pKa: 8.15 | CX LogP: 1.55 | CX LogD: 0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.95 |
| 1. (2018) Compounds for the modulation of myc activity, |
Source(1):
