ID: ALA5198627
Chembl Id: CHEMBL5198627
PubChem CID: 168286006
Max Phase: Preclinical
Molecular Formula: C28H39N5S
Molecular Weight: 477.72
Associated Items:
Canonical SMILES: CN1CCN(CCn2ccc3cc(-c4ncc(C5(N6CCCC6)CCCCC5)s4)ccc32)CC1
Standard InChI: InChI=1S/C28H39N5S/c1-30-15-17-31(18-16-30)19-20-32-14-9-23-21-24(7-8-25(23)32)27-29-22-26(34-27)28(10-3-2-4-11-28)33-12-5-6-13-33/h7-9,14,21-22H,2-6,10-13,15-20H2,1H3
Standard InChI Key: QPHNIRWIUPFXPK-UHFFFAOYSA-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: | 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: 477.72 | Molecular Weight (Monoisotopic): 477.2926 | AlogP: 5.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.54 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.65 | CX LogP: 5.05 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.11 |
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
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