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ID: ALA4240022
Max Phase: Preclinical
Molecular Formula: C34H24Br2Cl2N6
Molecular Weight: 587.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)c1cc[n+](Cc3ccccn3)cc1n2-n1c2ccc(Cl)cc2c2cc[n+](Cc3ccccn3)cc21.[Br-].[Br-]
Standard InChI: InChI=1S/C34H24Cl2N6.2BrH/c35-23-7-9-31-29(17-23)27-11-15-39(19-25-5-1-3-13-37-25)21-33(27)41(31)42-32-10-8-24(36)18-30(32)28-12-16-40(22-34(28)42)20-26-6-2-4-14-38-26;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2
Standard InChI Key: XSRRODNZDAXENQ-UHFFFAOYSA-L
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Candida albicans (78123 Activities)
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[Candida] intermedia (43 Activities)
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Pichia kudriavzevii (7448 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 587.51 | Molecular Weight (Monoisotopic): 586.1429 | AlogP: 6.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.37 | CX LogP: -2.65 | CX LogD: -2.65 |
| Aromatic Rings: 8 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.56 |
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):