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ID: ALA4076422
Max Phase: Preclinical
Molecular Formula: C16H34N2
Molecular Weight: 254.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCN1CCNCC1
Standard InChI: InChI=1S/C16H34N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-17-13-16-18/h17H,2-16H2,1H3
Standard InChI Key: IVMJRWXDWPCKHS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 254.46 | Molecular Weight (Monoisotopic): 254.2722 | AlogP: 3.81 | #Rotatable Bonds: 11 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 4.53 | CX LogD: 2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.49 |
References
| 1. Thamban Chandrika N, Shrestha SK, Ngo HX, Tsodikov OV, Howard KC, Garneau-Tsodikova S.. (2018) Alkylated Piperazines and Piperazine-Azole Hybrids as Antifungal Agents., 61 (1): [PMID:29256601] [10.1021/acs.jmedchem.7b01138] |
