| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3659049
Max Phase: Preclinical
Molecular Formula: C23H25F3N6O2S
Molecular Weight: 506.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)N[C@H]1C[C@@H](N2CCC(O)(c3cncs3)CC2)C1
Standard InChI: InChI=1S/C23H25F3N6O2S/c24-23(25,26)14-1-2-18-17(7-14)21(30-12-29-18)28-11-20(33)31-15-8-16(9-15)32-5-3-22(34,4-6-32)19-10-27-13-35-19/h1-2,7,10,12-13,15-16,34H,3-6,8-9,11H2,(H,31,33)(H,28,29,30)/t15-,16+
Standard InChI Key: LCOOFJGNYNCBNF-IYBDPMFKSA-N
Associated Targets(Human)
CCRL2 Tchem C-C chemokine receptor-like 2 (177 Activities)
Molecule Features
| 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 |
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: 506.55 | Molecular Weight (Monoisotopic): 506.1712 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 7.58 | CX LogP: 1.11 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -1.27 |
References
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source
Source(1):