| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3769984
Max Phase: Preclinical
Molecular Formula: C18H29ClN6O2S
Molecular Weight: 428.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl
Standard InChI: InChI=1S/C18H29ClN6O2S/c1-4-13-15(19)28-17(21-13)22-18(27)24-9-7-23(8-10-24)16(26)14-11-25(12(2)3)6-5-20-14/h12,14,20H,4-11H2,1-3H3,(H,21,22,27)/t14-/m1/s1
Standard InChI Key: QHNQNHWPTGSAQP-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: 428.99 | Molecular Weight (Monoisotopic): 428.1761 | AlogP: 1.72 | #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: 0.68 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.62 |
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):