ID: ALA350847
Chembl Id: CHEMBL350847
PubChem CID: 14998848
Max Phase: Preclinical
Molecular Formula: C21H23N5O
Molecular Weight: 361.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1CN(c2ccccc2)CCN1)c1ccc(-n2ccnc2)cc1
Standard InChI: InChI=1S/C21H23N5O/c27-21(17-6-8-20(9-7-17)26-12-10-22-16-26)24-14-18-15-25(13-11-23-18)19-4-2-1-3-5-19/h1-10,12,16,18,23H,11,13-15H2,(H,24,27)
Standard InChI Key: LRNFWXDBPHKDSW-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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 361.45 | Molecular Weight (Monoisotopic): 361.1903 | AlogP: 2.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.15 | CX LogP: 2.24 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.53 |
| 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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