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ID: ALA386395
Max Phase: Preclinical
Molecular Formula: C36H40N4O6
Molecular Weight: 624.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)COc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)NCCN)Cc1cccc(c1O)C2
Standard InChI: InChI=1S/C36H40N4O6/c37-13-15-39-31(41)21-45-35-27-9-3-11-29(35)19-25-7-2-8-26(34(25)44)20-30-12-4-10-28(36(30)46-22-32(42)40-16-14-38)18-24-6-1-5-23(17-27)33(24)43/h1-12,43-44H,13-22,37-38H2,(H,39,41)(H,40,42)
Standard InChI Key: ZQTSVALHRRZPES-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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Klebsiella pneumoniae 43867 Activities
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Salmonella typhimurium 15756 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: 624.74 | Molecular Weight (Monoisotopic): 624.2948 | AlogP: 2.68 | #Rotatable Bonds: 10 |
| Polar Surface Area: 169.16 | Molecular Species: BASE | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 9.34 | CX LogP: 3.04 | CX LogD: 0.16 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: -0.14 |
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):