| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283700
Max Phase: Preclinical
Molecular Formula: C92H177N21O15
Molecular Weight: 1817.56
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=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/C92H177N21O15/c1-16-24-25-26-27-28-29-30-31-50-71(114)100-57-72(115)107-74(59(10)18-3)90(126)111-75(60(11)19-4)87(123)104-66(45-33-39-52-94)82(118)102-69(48-36-42-55-97)85(121)109-79(64(15)23-8)92(128)113-77(62(13)21-6)89(125)106-67(46-34-40-53-95)83(119)103-70(49-37-43-56-98)86(122)110-78(63(14)22-7)91(127)112-76(61(12)20-5)88(124)105-65(44-32-38-51-93)81(117)101-68(47-35-41-54-96)84(120)108-73(80(99)116)58(9)17-2/h58-70,73-79H,16-57,93-98H2,1-15H3,(H2,99,116)(H,100,114)(H,101,117)(H,102,118)(H,103,119)(H,104,123)(H,105,124)(H,106,125)(H,107,115)(H,108,120)(H,109,121)(H,110,122)(H,111,126)(H,112,127)(H,113,128)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-,75-,76-,77-,78-,79-/m0/s1
Standard InChI Key: GKYLRAVTUVDYNN-VCCAMOCTSA-N
Associated Targets(non-human)
Pseudomonas aeruginosa (123386 Activities)
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 1817.56 | Molecular Weight (Monoisotopic): 1816.3733 | 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):