ID: ALA2134359
Chembl Id: CHEMBL2134359
PubChem CID: 53257112
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N4OS
Molecular Weight: 397.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
Standard InChI: InChI=1S/C17H18Cl2N4OS/c1-24-16-4-2-3-15(20-16)21-17(25)23-9-7-22(8-10-23)12-5-6-13(18)14(19)11-12/h2-6,11H,7-10H2,1H3,(H,20,21,25)
Standard InChI Key: OZIOAYHBUOPLTC-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 |
|---|
| 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: 397.33 | Molecular Weight (Monoisotopic): 396.0578 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.26 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -2.06 |
| 1. PubChem BioAssay data set, |
Source(1):
