ID: ALA1622737
Chembl Id: CHEMBL1622737
PubChem CID: 742730
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N3O
Molecular Weight: 348.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
Standard InChI: InChI=1S/C17H15Cl2N3O/c1-2-21-14-5-3-4-6-15(14)22(17(21)20)10-16(23)11-7-8-12(18)13(19)9-11/h3-9,20H,2,10H2,1H3
Standard InChI Key: POVWSKXGPQSWKT-UHFFFAOYSA-N
Alternative Forms:
| 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: 348.23 | Molecular Weight (Monoisotopic): 347.0592 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.67 | CX LogP: 4.00 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
Source(1):
