ID: ALA1418491
Chembl Id: CHEMBL1418491
PubChem CID: 1243212
Max Phase: Preclinical
Molecular Formula: C22H18ClN5O2S
Molecular Weight: 451.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
Standard InChI: InChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)
Standard InChI Key: ZIHLWYLAJLXAPR-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: 451.94 | Molecular Weight (Monoisotopic): 451.0870 | AlogP: 4.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.68 | CX Basic pKa: 1.01 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -2.64 |
| 1. PubChem BioAssay data set, |
Source(1):
