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ID: ALA4588545
Max Phase: Preclinical
Molecular Formula: C28H32FNO2
Molecular Weight: 433.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)CCC(NCCc1ccc(F)cc1)CCCC2
Standard InChI: InChI=1S/C28H32FNO2/c1-31-27-17-11-23-4-2-3-5-25(30-19-18-22-6-12-24(29)13-7-22)14-8-21-9-15-26(16-10-21)32-28(27)20-23/h6-7,9-13,15-17,20,25,30H,2-5,8,14,18-19H2,1H3
Standard InChI Key: MYDRVXCWGSHORZ-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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Vero 26788 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: 433.57 | Molecular Weight (Monoisotopic): 433.2417 | AlogP: 6.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.59 | CX LogP: 7.20 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: 0.79 |
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):