ID: ALA3770125
Chembl Id: CHEMBL3770125
PubChem CID: 127025092
Max Phase: Preclinical
Molecular Formula: C17H27ClN6O2S
Molecular Weight: 414.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ncc(Cl)s3)CC2)C1
Standard InChI: InChI=1S/C17H27ClN6O2S/c1-17(2,3)24-5-4-19-12(11-24)14(25)22-6-8-23(9-7-22)16(26)21-15-20-10-13(18)27-15/h10,12,19H,4-9,11H2,1-3H3,(H,20,21,26)/t12-/m1/s1
Standard InChI Key: RKKQWNRPAGKEHY-GFCCVEGCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 414.96 | Molecular Weight (Monoisotopic): 414.1605 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.81 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: 8.85 | CX LogP: -0.05 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.41 |
| 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] |
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