ID: ALA1472877
Chembl Id: CHEMBL1472877
PubChem CID: 17757083
Max Phase: Preclinical
Molecular Formula: C21H20N4OS
Molecular Weight: 376.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1
Standard InChI: InChI=1S/C21H20N4OS/c1-13-20(14(2)26-25-13)16-6-9-19-18(10-16)21(24-12-23-19)22-11-15-4-7-17(27-3)8-5-15/h4-10,12H,11H2,1-3H3,(H,22,23,24)
Standard InChI Key: MUBBJIPQYJJYAB-UHFFFAOYSA-N
| 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: 376.49 | Molecular Weight (Monoisotopic): 376.1358 | AlogP: 5.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.70 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.44 |
| 1. PubChem BioAssay data set, |
Source(1):
