ID: ALA258123
Chembl Id: CHEMBL258123
PubChem CID: 742729
Max Phase: Preclinical
Molecular Formula: C16H13Cl2N3O
Molecular Weight: 334.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
Standard InChI: InChI=1S/C16H13Cl2N3O/c1-20-13-4-2-3-5-14(13)21(16(20)19)9-15(22)10-6-7-11(17)12(18)8-10/h2-8,19H,9H2,1H3
Standard InChI Key: GXLWAPRPPMYBOD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 334.21 | Molecular Weight (Monoisotopic): 333.0436 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| 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: 7.64 | CX LogP: 3.64 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.32 |
| 1. Hayes ME, Wallace GA, Grongsaard P, Bischoff A, George DM, Miao W, McPherson MJ, Stoffel RH, Green DW, Roth GP.. (2008) Discovery of small molecule benzimidazole antagonists of the chemokine receptor CXCR3., 18 (5): [PMID:18242988] [10.1016/j.bmcl.2008.01.074] |
| 2. PubChem BioAssay data set, |
Source(2):
