ID: ALA162513
Chembl Id: CHEMBL162513
Cas Number: 135036-03-2
PubChem CID: 131847
Max Phase: Preclinical
Molecular Formula: C19H24N4O3S
Molecular Weight: 388.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1
Standard InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-16-9-7-15(8-10-16)19(24)21-13-17-14-23(12-11-20-17)18-5-3-2-4-6-18/h2-10,17,20,22H,11-14H2,1H3,(H,21,24)
Standard InChI Key: GIUNEOHGDSNUIQ-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: 388.49 | Molecular Weight (Monoisotopic): 388.1569 | AlogP: 1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.00 | CX Basic pKa: 8.08 | CX LogP: 0.52 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.30 |
| 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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