ID: ALA349978
Chembl Id: CHEMBL349978
PubChem CID: 14998850
Max Phase: Preclinical
Molecular Formula: C20H26N4O4S
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCNC(CNC(=O)c2ccc(NS(C)(=O)=O)cc2)C1
Standard InChI: InChI=1S/C20H26N4O4S/c1-28-19-6-4-3-5-18(19)24-12-11-21-17(14-24)13-22-20(25)15-7-9-16(10-8-15)23-29(2,26)27/h3-10,17,21,23H,11-14H2,1-2H3,(H,22,25)
Standard InChI Key: KSSFMKSIGXBNOC-UHFFFAOYSA-N
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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: 418.52 | Molecular Weight (Monoisotopic): 418.1675 | AlogP: 1.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.00 | CX Basic pKa: 8.04 | CX LogP: 0.37 | CX LogD: -0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.22 |
| 1. Phillips GB, Morgan TK, Lumma WC, Gomez RP, Lind JM, Lis R, Argentieri T, Sullivan ME.. (1992) Synthesis, cardiac electrophysiology, and beta-blocking activity of novel arylpiperazines with potential as class II/III antiarrhythmic agents., 35 (4): [PMID:1347318] [10.1021/jm00082a016] |
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