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ID: ALA412419
Max Phase: Preclinical
Molecular Formula: C34H36N6O5
Molecular Weight: 608.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)NC(=N)N)Cc1cccc(c1O)C2
Standard InChI: InChI=1S/C34H36N6O5/c35-33(36)39-13-14-44-31-24-9-3-10-25(31)16-21-6-2-8-23(30(21)43)18-27-12-4-11-26(32(27)45-19-28(41)40-34(37)38)17-22-7-1-5-20(15-24)29(22)42/h1-12,42-43H,13-19H2,(H4,35,36,39)(H4,37,38,40,41)
Standard InChI Key: ULSFDSRMHOJSJD-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: 608.70 | Molecular Weight (Monoisotopic): 608.2747 | AlogP: 3.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 199.79 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 11.77 | CX LogP: 4.04 | CX LogD: 1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: -0.11 |
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):