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ID: ALA386611
Max Phase: Preclinical
Molecular Formula: C44H58O12P2
Molecular Weight: 840.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCOc1c2cccc1Cc1cc(CCCOP(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCCOP(=O)(O)O)cc(c1O)C2
Standard InChI: InChI=1S/C44H58O12P2/c1-29(2)15-19-53-43-33-11-5-12-34(43)26-38-22-32(10-8-18-56-58(50,51)52)24-40(42(38)46)28-36-14-6-13-35(44(36)54-20-16-30(3)4)27-39-23-31(21-37(25-33)41(39)45)9-7-17-55-57(47,48)49/h5-6,11-14,21-24,29-30,45-46H,7-10,15-20,25-28H2,1-4H3,(H2,47,48,49)(H2,50,51,52)
Standard InChI Key: NOXLDPMWSQCGFB-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: 840.88 | Molecular Weight (Monoisotopic): 840.3404 | AlogP: 8.71 | #Rotatable Bonds: 18 |
| Polar Surface Area: 192.44 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 1.49 | CX Basic pKa: | CX LogP: 10.35 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.04 | Np Likeness Score: 0.29 |
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):