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ID: ALA4522592
Max Phase: Preclinical
Molecular Formula: C30H32FNO4
Molecular Weight: 489.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1cc(ccc1OC)CCC(NC(=O)/C=C/c1ccc(F)cc1)CCCC2
Standard InChI: InChI=1S/C30H32FNO4/c1-34-26-16-10-22-5-3-4-6-25(32-30(33)18-12-21-7-13-24(31)14-8-21)15-9-23-11-17-27(35-2)29(20-23)36-28(26)19-22/h7-8,10-14,16-20,25H,3-6,9,15H2,1-2H3,(H,32,33)/b18-12+
Standard InChI Key: GDCNRQJHTXOYQS-LDADJPATSA-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: 489.59 | Molecular Weight (Monoisotopic): 489.2315 | AlogP: 6.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.77 | CX LogD: 6.77 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: 0.29 |
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):