ID: ALA4281968
Chembl Id: CHEMBL4281968
PubChem CID: 145981539
Max Phase: Preclinical
Molecular Formula: C18H28Cl4N6O3
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Cl.Cl.N=C(N)c1ccc(OCCOCCOc2ccc(C(=N)N)cc2N)c(N)c1
Standard InChI: InChI=1S/C18H24N6O3.4ClH/c19-13-9-11(17(21)22)1-3-15(13)26-7-5-25-6-8-27-16-4-2-12(18(23)24)10-14(16)20;;;;/h1-4,9-10H,5-8,19-20H2,(H3,21,22)(H3,23,24);4*1H
Standard InChI Key: VQJBCUGLLSQKAS-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: 372.43 | Molecular Weight (Monoisotopic): 372.1910 | AlogP: 0.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 179.47 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.33 | CX LogP: -0.40 | CX LogD: -5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.15 | Np Likeness Score: -0.35 |
| 1. Maciejewska D, Żabiński J, Rezler M, Kaźmierczak P, Collins MS, Ficker L, Cushion MT.. (2017) Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity., 8 (10): [PMID:30108719] [10.1039/C7MD00445A] |
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