| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3769610
Max Phase: Preclinical
Molecular Formula: C19H31ClN6O2S
Molecular Weight: 443.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl
Standard InChI: InChI=1S/C19H31ClN6O2S/c1-12(2)15-16(20)29-18(22-15)23-19(28)25-9-7-24(8-10-25)17(27)14-11-26(13(3)4)6-5-21-14/h12-14,21H,5-11H2,1-4H3,(H,22,23,28)/t14-/m1/s1
Standard InChI Key: QMBSPXRWKXXGQQ-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: 443.02 | Molecular Weight (Monoisotopic): 442.1918 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| 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: 7.71 | CX Basic pKa: 8.63 | CX LogP: 1.22 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.47 |
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):