ID: ALA165901
Chembl Id: CHEMBL165901
Cas Number: 138286-68-7
PubChem CID: 15123375
Max Phase: Preclinical
Molecular Formula: C18H21N3O
Molecular Weight: 295.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1CN(c2ccccc2)CCN1)c1ccccc1
Standard InChI: InChI=1S/C18H21N3O/c22-18(15-7-3-1-4-8-15)20-13-16-14-21(12-11-19-16)17-9-5-2-6-10-17/h1-10,16,19H,11-14H2,(H,20,22)
Standard InChI Key: ZIDZMPRPKCDKSS-UHFFFAOYSA-N
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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: 295.39 | Molecular Weight (Monoisotopic): 295.1685 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.14 | CX LogP: 2.48 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.91 |
| 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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