| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244237
Max Phase: Preclinical
Molecular Formula: C24H18Cl2I2N4
Molecular Weight: 433.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1ccc2c3cc(Cl)ccc3n(-n3c4ccc(Cl)cc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
Standard InChI: InChI=1S/C24H18Cl2N4.2HI/c1-27-9-7-17-19-11-15(25)3-5-21(19)29(23(17)13-27)30-22-6-4-16(26)12-20(22)18-8-10-28(2)14-24(18)30;;/h3-14H,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: KHKHZPFIJDBHNZ-UHFFFAOYSA-L
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa (123386 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acinetobacter baumannii (41033 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans (78123 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
[Candida] intermedia (43 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia kudriavzevii (7448 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 433.34 | Molecular Weight (Monoisotopic): 432.0898 | AlogP: 5.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.83 | CX LogD: -3.83 |
| Aromatic Rings: 6 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -0.22 |
References
| 1. Suzuki K, Nomura I, Ninomiya M, Tanaka K, Koketsu M.. (2018) Synthesis and antimicrobial activity of β-carboline derivatives with N2-alkyl modifications., 28 (17): [PMID:30001916] [10.1016/j.bmcl.2018.06.050] |
Source
Source(1):