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ID: ALA598403
Max Phase: Preclinical
Molecular Formula: C18H14BrClN2
Molecular Weight: 293.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2[nH]c3c[n+](Cc4ccccc4)ccc3c2c1.[Br-]
Standard InChI: InChI=1S/C18H13ClN2.BrH/c19-14-6-7-17-16(10-14)15-8-9-21(12-18(15)20-17)11-13-4-2-1-3-5-13;/h1-10,12H,11H2;1H
Standard InChI Key: IQWUUGDBBKOCKF-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Trypanosoma brucei rhodesiense (7991 Activities)
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Trypanosoma cruzi (99888 Activities)
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L6 (7924 Activities)
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Leishmania donovani (89745 Activities)
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Staphylococcus aureus (210822 Activities)
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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: 293.78 | Molecular Weight (Monoisotopic): 293.0840 | AlogP: 4.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.13 |
References
| 1. Bonazzi S, Barbaras D, Patiny L, Scopelliti R, Schneider P, Cole ST, Kaiser M, Brun R, Gademann K.. (2010) Antimalarial and antitubercular nostocarboline and eudistomin derivatives: synthesis, in vitro and in vivo biological evaluation., 18 (4): [PMID:20133138] [10.1016/j.bmc.2010.01.013] |
| 2. 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):