| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288118
Max Phase: Preclinical
Molecular Formula: C89H170N22O21
Molecular Weight: 1884.47
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
Standard InChI: InChI=1S/C89H170N22O21/c1-15-49(8)65(105-64(113)46-96)86(128)109-67(51(10)17-3)82(124)101-56(34-22-28-40-90)77(119)99-60(38-26-32-44-94)80(122)107-70(54(13)20-6)88(130)111-69(53(12)19-5)84(126)103-58(36-24-30-42-92)78(120)100-61(39-27-33-45-95)81(123)108-71(55(14)21-7)87(129)110-68(52(11)18-4)83(125)102-57(35-23-29-41-91)76(118)98-59(37-25-31-43-93)79(121)106-66(50(9)16-2)85(127)104-62(75(97)117)48-131-89-74(116)73(115)72(114)63(47-112)132-89/h49-63,65-74,89,112,114-116H,15-48,90-96H2,1-14H3,(H2,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,124)(H,102,125)(H,103,126)(H,104,127)(H,105,113)(H,106,121)(H,107,122)(H,108,123)(H,109,128)(H,110,129)(H,111,130)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,89+/m0/s1
Standard InChI Key: NDBPNDCTEVYKIQ-YFCLVSNASA-N
Associated Targets(non-human)
Pseudomonas aeruginosa (123386 Activities)
Escherichia coli (133304 Activities)
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Staphylococcus aureus (210822 Activities)
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Cell membrane (1233 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1884.47 | Molecular Weight (Monoisotopic): 1883.2911 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Cao R, Li L, Xu Z, Li J, Wu D, Wang Y, Zhu H.. (2023) The lipidation and glycosylation enabling bioactivity enhancement and structural change of antibacterial peptide G3., 90 [PMID:37182609] [10.1016/j.bmcl.2023.129322] |
Source
Source(1):