| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288147
Max Phase: Preclinical
Molecular Formula: C96H185N21O15
Molecular Weight: 1873.67
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](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)[C@@H](C)CC
Standard InChI: InChI=1S/C96H185N21O15/c1-16-24-25-26-27-28-29-30-31-32-33-34-35-54-75(118)104-61-76(119)111-78(63(10)18-3)94(130)115-79(64(11)19-4)91(127)108-70(49-37-43-56-98)86(122)106-73(52-40-46-59-101)89(125)113-83(68(15)23-8)96(132)117-81(66(13)21-6)93(129)110-71(50-38-44-57-99)87(123)107-74(53-41-47-60-102)90(126)114-82(67(14)22-7)95(131)116-80(65(12)20-5)92(128)109-69(48-36-42-55-97)85(121)105-72(51-39-45-58-100)88(124)112-77(84(103)120)62(9)17-2/h62-74,77-83H,16-61,97-102H2,1-15H3,(H2,103,120)(H,104,118)(H,105,121)(H,106,122)(H,107,123)(H,108,127)(H,109,128)(H,110,129)(H,111,119)(H,112,124)(H,113,125)(H,114,126)(H,115,130)(H,116,131)(H,117,132)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-,79-,80-,81-,82-,83-/m0/s1
Standard InChI Key: RGLWXRLPHOFYPR-KSEICLKJSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1873.67 | Molecular Weight (Monoisotopic): 1872.4359 | 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):