| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276554
Max Phase: Preclinical
Molecular Formula: C20H20F6N8OS
Molecular Weight: 534.49
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2C)n1
Standard InChI: InChI=1S/C20H20F6N8OS/c1-10-8-32(4-5-33(10)14(35)9-34-12(3)29-11(2)31-34)16-15(30-18(36-16)20(24,25)26)13-6-27-17(28-7-13)19(21,22)23/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Standard InChI Key: JENUMEXEVAAAJX-JTQLQIEISA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 534.49 | Molecular Weight (Monoisotopic): 534.1385 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.50 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):