| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770819
Max Phase: Preclinical
Molecular Formula: C20H31ClN6O2S
Molecular Weight: 455.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1
Standard InChI: InChI=1S/C20H31ClN6O2S/c1-20(2,3)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(13-4-5-13)16(21)30-18/h13-14,22H,4-12H2,1-3H3,(H,23,24,29)/t14-/m1/s1
Standard InChI Key: LQRXWKXOFIJSEI-CQSZACIVSA-N
Associated Targets(Human)
CCR2 Tchem C-C chemokine receptor type 2 (5628 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: 455.03 | Molecular Weight (Monoisotopic): 454.1918 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.81 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: 8.85 | CX LogP: 0.86 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
References
| 1. Cumming JG, MacFaul PA, Leach AG. (2015) Novel N-thiazolyl piperazine-1-carboxamide CCR2 antagonists investigation of an unexpected reaction with glutathione, 6 (12): [10.1039/C5MD00362H] |
Source
Source(1):