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BRASILIDINE A
ID: ALA464743
Max Phase: Preclinical
Molecular Formula: C17H16N2
Molecular Weight: 248.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/C(C#N)=C/c1cn(C)c2ccccc12
Standard InChI: InChI=1S/C17H16N2/c1-13(2)8-9-14(11-18)10-15-12-19(3)17-7-5-4-6-16(15)17/h4-10,12H,1H2,2-3H3/b9-8+,14-10-
Standard InChI Key: ULSUVNSFRAUVIX-RBDUQRJVSA-N
Associated Targets(Human)
KB 17409 Activities
Associated Targets(non-human)
L1210 27553 Activities
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P388 20296 Activities
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CHO 4503 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Nocardia transvalensis 9 Activities
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Nocardia pseudobrasiliensis 1 Activities
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Nocardia brasiliensis 50 Activities
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Nocardia otitidiscaviarum 9 Activities
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Nocardia nova 9 Activities
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Nocardia asteroides 11 Activities
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Nocardia farcinica 74 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Mycolicibacterium phlei 631 Activities
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Mycolicibacterium flavescens 12 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 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: 248.33 | Molecular Weight (Monoisotopic): 248.1313 | AlogP: 4.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.72 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: 0.27 |
References
| 1. Kobayashi J, Tsuda M, Nemoto A, Tanaka Y, Yazawa K, Mikami Y.. (1997) Brasilidine A, a new cytotoxic isonitrile-containing indole alkaloid from the actinomycete Nocardia brasiliensis., 60 (7): [PMID:9249977] [10.1021/np970132e] |
Source
Source(1):