ID: ALA3770530
Chembl Id: CHEMBL3770530
PubChem CID: 127025088
Max Phase: Preclinical
Molecular Formula: C20H32N6O2S
Molecular Weight: 420.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)C1
Standard InChI: InChI=1S/C20H32N6O2S/c1-20(2,3)26-7-6-21-15(12-26)17(27)24-8-10-25(11-9-24)19(28)23-18-22-16(13-29-18)14-4-5-14/h13-15,21H,4-12H2,1-3H3,(H,22,23,28)/t15-/m1/s1
Standard InChI Key: MSXGNVYEPRQYKG-OAHLLOKOSA-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: 420.58 | Molecular Weight (Monoisotopic): 420.2307 | AlogP: 1.77 | #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: 7.75 | CX Basic pKa: 8.85 | CX LogP: 0.10 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.78 | Np Likeness Score: -1.49 |
| 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(1):
