ID: ALA162200
Chembl Id: CHEMBL162200
PubChem CID: 14998855
Max Phase: Preclinical
Molecular Formula: C20H26N4O3S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(c1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O
Standard InChI: InChI=1S/C20H26N4O3S/c1-23(28(2,26)27)18-10-8-16(9-11-18)20(25)22-14-17-15-24(13-12-21-17)19-6-4-3-5-7-19/h3-11,17,21H,12-15H2,1-2H3,(H,22,25)
Standard InChI Key: KYAHCCSGINNXKL-UHFFFAOYSA-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: 402.52 | Molecular Weight (Monoisotopic): 402.1726 | AlogP: 1.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.14 | CX LogP: 1.08 | CX LogD: 0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.32 |
| 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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