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ID: ALA2431775
Max Phase: Preclinical
Molecular Formula: C15H9ClO2
Molecular Weight: 256.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2)c2cc(Cl)ccc2o1
Standard InChI: InChI=1S/C15H9ClO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-9H
Standard InChI Key: SBBCYRBHXPXNBP-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis BCG 1626 Activities
Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacteroides abscessus 2066 Activities
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Mycobacterium marinum 465 Activities
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Mycobacteroides chelonae 540 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Streptococcus pneumoniae 31063 Activities
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Acinetobacter baumannii 41033 Activities
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Pseudomonas aeruginosa 123386 Activities
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Enterococcus faecalis 29875 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Vero 26788 Activities
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Mycobacterium tuberculosis 203094 Activities
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Molecule Features
| Natural Product: Yes | 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: 256.69 | Molecular Weight (Monoisotopic): 256.0291 | AlogP: 4.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | 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: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.39 |
References
| 1. Hwang CH, Jaki BU, Klein LL, Lankin DC, McAlpine JB, Napolitano JG, Fryling NA, Franzblau SG, Cho SH, Stamets PE, Wang Y, Pauli GF.. (2013) Chlorinated coumarins from the polypore mushroom Fomitopsis officinalis and their activity against Mycobacterium tuberculosis., 76 (10): [PMID:24087924] [10.1021/np400497f] |
Source
Source(1):