ID: ALA4291242
Chembl Id: CHEMBL4291242
PubChem CID: 145989355
Max Phase: Preclinical
Molecular Formula: C24H38Cl4N6
Molecular Weight: 406.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=C(\NC)c1ccc(CN2CCN(Cc3ccc(/C(=N/C)NC)cc3)CC2)cc1.Cl.Cl.Cl.Cl
Standard InChI: InChI=1S/C24H34N6.4ClH/c1-25-23(26-2)21-9-5-19(6-10-21)17-29-13-15-30(16-14-29)18-20-7-11-22(12-8-20)24(27-3)28-4;;;;/h5-12H,13-18H2,1-4H3,(H,25,26)(H,27,28);4*1H
Standard InChI Key: BBEZLJLXSDZAQN-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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| 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 |
|---|
| Molecular Weight: 406.58 | Molecular Weight (Monoisotopic): 406.2845 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.26 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.27 | CX LogP: 2.33 | CX LogD: -2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.63 |
| 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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