| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3659051
Max Phase: Preclinical
Molecular Formula: C24H26F3N5O2S
Molecular Weight: 505.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3cncs3)CC2)C1
Standard InChI: InChI=1S/C24H26F3N5O2S/c25-24(26,27)16-2-1-15-5-8-29-22(19(15)9-16)30-11-21(33)31-17-12-32(13-17)18-3-6-23(34,7-4-18)20-10-28-14-35-20/h1-2,5,8-10,14,17-18,34H,3-4,6-7,11-13H2,(H,29,30)(H,31,33)/t18-,23+
Standard InChI Key: NFRZZRGASVENJS-QRTMHTFLSA-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: 505.57 | Molecular Weight (Monoisotopic): 505.1759 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 7.02 | CX LogP: 2.34 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.99 |
References
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source
Source(1):