ID: ALA3769934
Chembl Id: CHEMBL3769934
PubChem CID: 127025091
Max Phase: Preclinical
Molecular Formula: C19H32N6O3S
Molecular Weight: 424.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1sc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)nc1C
Standard InChI: InChI=1S/C19H32N6O3S/c1-13-16(28-5)29-17(21-13)22-18(27)24-10-8-23(9-11-24)15(26)14-12-25(7-6-20-14)19(2,3)4/h14,20H,6-12H2,1-5H3,(H,21,22,27)/t14-/m1/s1
Standard InChI Key: DNQUJUNQFGCPQX-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: 424.57 | Molecular Weight (Monoisotopic): 424.2257 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.04 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.80 | CX Basic pKa: 8.85 | CX LogP: -0.65 | CX LogD: -0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.21 |
| 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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