ID: ALA3769665
Chembl Id: CHEMBL3769665
PubChem CID: 59370267
Max Phase: Preclinical
Molecular Formula: C18H29BrN6O2S
Molecular Weight: 473.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br
Standard InChI: InChI=1S/C18H29BrN6O2S/c1-12-14(19)28-16(21-12)22-17(27)24-9-7-23(8-10-24)15(26)13-11-25(6-5-20-13)18(2,3)4/h13,20H,5-11H2,1-4H3,(H,21,22,27)/t13-/m1/s1
Standard InChI Key: QZWQAFALHSBCAT-CYBMUJFWSA-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: 473.44 | Molecular Weight (Monoisotopic): 472.1256 | AlogP: 1.96 | #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: 0.24 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.33 |
| 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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