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ID: ALA386610
Max Phase: Preclinical
Molecular Formula: C44H52O8
Molecular Weight: 708.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCOc1c2cccc1Cc1cc(CCC(=O)O)cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCC(=O)O)cc(c1O)C2
Standard InChI: InChI=1S/C44H52O8/c1-27(2)15-17-51-43-31-7-5-8-32(43)24-36-20-30(12-14-40(47)48)22-38(42(36)50)26-34-10-6-9-33(44(34)52-18-16-28(3)4)25-37-21-29(11-13-39(45)46)19-35(23-31)41(37)49/h5-10,19-22,27-28,49-50H,11-18,23-26H2,1-4H3,(H,45,46)(H,47,48)
Standard InChI Key: SRAMAGLNVFTHDR-UHFFFAOYSA-N
Associated Targets(non-human)
Serratia marcescens 3237 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Klebsiella pneumoniae 43867 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: 708.89 | Molecular Weight (Monoisotopic): 708.3662 | AlogP: 8.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 10.83 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: 0.22 |
References
| 1. Chen X, Dings RP, Nesmelova I, Debbert S, Haseman JR, Maxwell J, Hoye TR, Mayo KH.. (2006) Topomimetics of amphipathic beta-sheet and helix-forming bactericidal peptides neutralize lipopolysaccharide endotoxins., 49 (26): [PMID:17181157] [10.1021/jm0610447] |
Source
Source(1):