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ID: ALA4553332
Max Phase: Preclinical
Molecular Formula: C29H34FNO3
Molecular Weight: 463.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2ccc1Oc1cc(ccc1OC)CCCCC(NCCc1ccc(F)cc1)CC2
Standard InChI: InChI=1S/C29H34FNO3/c1-32-26-15-10-22-5-3-4-6-25(31-18-17-21-7-12-24(30)13-8-21)14-9-23-11-16-27(28(19-23)33-2)34-29(26)20-22/h7-8,10-13,15-16,19-20,25,31H,3-6,9,14,17-18H2,1-2H3
Standard InChI Key: IJMLPKNCFTZEFG-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Mycobacterium tuberculosis 203094 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Bacillus subtilis 32866 Activities
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Acinetobacter baumannii 41033 Activities
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Escherichia coli 133304 Activities
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Burkholderia cepacia 649 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 463.59 | Molecular Weight (Monoisotopic): 463.2523 | AlogP: 6.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.58 | CX LogP: 7.04 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: 0.54 |
References
| 1. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D.. (2016) Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives., 26 (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075] |
Source
Source(1):