ID: ALA3988723
Chembl Id: CHEMBL3988723
PubChem CID: 134158240
Max Phase: Preclinical
Molecular Formula: C17H15ClFN5
Molecular Weight: 343.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNc1cc(-c2ccccn2)nc(Nc2ccc(F)c(Cl)c2)n1
Standard InChI: InChI=1S/C17H15ClFN5/c1-2-20-16-10-15(14-5-3-4-8-21-14)23-17(24-16)22-11-6-7-13(19)12(18)9-11/h3-10H,2H2,1H3,(H2,20,22,23,24)
Standard InChI Key: HYJVEKIGFISEAJ-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: 343.79 | Molecular Weight (Monoisotopic): 343.1000 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.06 | CX Basic pKa: 3.61 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -2.07 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
