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ID: ALA3287153
Max Phase: Preclinical
Molecular Formula: C18H23ClN4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1ccc(OCCOCCOc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C18H22N4O3.ClH/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);1H
Standard InChI Key: UFNJMEIGXONYEV-UHFFFAOYSA-N
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: 342.40 | Molecular Weight (Monoisotopic): 342.1692 | AlogP: 1.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.43 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 1.25 | CX LogD: -3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: -0.37 |
References
| 1. Maciejewska D, Żabiński J, Kaźmierczak P, Wójciuk K, Kruszewski M, Kruszewska H.. (2014) In vitro screening of pentamidine analogs against bacterial and fungal strains., 24 (13): [PMID:24830598] [10.1016/j.bmcl.2014.04.075] |
