ID: ALA3770591
Chembl Id: CHEMBL3770591
PubChem CID: 127026243
Max Phase: Preclinical
Molecular Formula: C20H33ClN6O2S
Molecular Weight: 457.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(C)(C)C)c(Cl)s3)CC2)C1
Standard InChI: InChI=1S/C20H33ClN6O2S/c1-13(2)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(16(21)30-18)20(3,4)5/h13-14,22H,6-12H2,1-5H3,(H,23,24,29)/t14-/m1/s1
Standard InChI Key: WPVQFUBOEQWRLX-CQSZACIVSA-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: 457.04 | Molecular Weight (Monoisotopic): 456.2074 | AlogP: 2.45 | #Rotatable Bonds: 3 |
| 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: 7.71 | CX Basic pKa: 8.63 | CX LogP: 1.77 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.52 |
| 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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