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ID: ALA218414
Max Phase: Preclinical
Molecular Formula: C49H68N4O4
Molecular Weight: 777.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN)C2
Standard InChI: InChI=1S/C49H68N4O4/c1-46(2,3)37-21-29-17-33-25-39(48(7,8)9)26-34(43(33)56-15-13-50)18-30-22-38(47(4,5)6)24-32(42(30)55)20-36-28-40(49(10,11)12)27-35(19-31(23-37)41(29)54)44(36)57-16-14-53-45(51)52/h21-28,54-55H,13-20,50H2,1-12H3,(H4,51,52,53)
Standard InChI Key: HIWZMTSTLJKIDV-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: 777.11 | Molecular Weight (Monoisotopic): 776.5241 | AlogP: 9.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.84 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 11.61 | CX LogP: 10.92 | CX LogD: 7.54 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.05 | Np Likeness Score: 0.12 |
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):