ID: ALA3770912
Chembl Id: CHEMBL3770912
PubChem CID: 86642531
Max Phase: Preclinical
Molecular Formula: C18H26ClF3N6O2S
Molecular Weight: 482.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(F)(F)F)c(Cl)s3)CC2)C1
Standard InChI: InChI=1S/C18H26ClF3N6O2S/c1-17(2,3)28-5-4-23-11(10-28)14(29)26-6-8-27(9-7-26)16(30)25-15-24-12(13(19)31-15)18(20,21)22/h11,23H,4-10H2,1-3H3,(H,24,25,30)/t11-/m1/s1
Standard InChI Key: BVIJCXFDGHSEMW-LLVKDONJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 482.96 | Molecular Weight (Monoisotopic): 482.1479 | AlogP: 2.56 | #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: 7.71 | CX Basic pKa: 8.85 | CX LogP: 1.20 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -1.47 |
| 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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