| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457491
Max Phase: Preclinical
Molecular Formula: C132H209N39O35S6
Molecular Weight: 3094.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CS[C@@H](C)[C@H](NC(=O)[C@@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C132H209N39O35S6/c1-23-62(11)96(136)124(197)150-75(26-4)109(182)160-85-51-208-52-86(161-112(185)80(41-60(7)8)155-106(179)67(16)146-127(200)98(63(12)24-2)166-121(85)194)122(195)170-103-72(21)212-54-87(148-95(176)49-140-123(196)91-34-31-38-171(91)131(103)204)117(190)151-76(32-27-29-36-133)110(183)168-100-69(18)209-53-88(149-94(175)48-139-108(181)77(35-39-207-22)152-111(184)79(40-59(5)6)154-104(177)65(14)144-93(174)47-141-125(100)198)118(191)157-83(44-92(135)173)115(188)169-101-70(19)211-56-90-119(192)156-81(42-73-45-137-57-142-73)113(186)162-89(55-210-71(20)102(130(203)163-90)167-107(180)68(17)147-129(101)202)120(193)159-84(50-172)116(189)165-99(64(13)25-3)128(201)158-82(43-74-46-138-58-143-74)114(187)164-97(61(9)10)126(199)145-66(15)105(178)153-78(132(205)206)33-28-30-37-134/h26,45-46,57-65,68-72,76-91,96-103,172H,15-16,23-25,27-44,47-56,133-134,136H2,1-14,17-22H3,(H2,135,173)(H,137,142)(H,138,143)(H,139,181)(H,140,196)(H,141,198)(H,144,174)(H,145,199)(H,146,200)(H,147,202)(H,148,176)(H,149,175)(H,150,197)(H,151,190)(H,152,184)(H,153,178)(H,154,177)(H,155,179)(H,156,192)(H,157,191)(H,158,201)(H,159,193)(H,160,182)(H,161,185)(H,162,186)(H,163,203)(H,164,187)(H,165,189)(H,166,194)(H,167,180)(H,168,183)(H,169,188)(H,170,195)(H,205,206)/b75-26-/t62-,63-,64-,65-,68-,69-,70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
Standard InChI Key: XAHRONBMAYTBEN-NFLYBDAXSA-N
Associated Targets(non-human)
Lactococcus lactis 206 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 3094.76 | Molecular Weight (Monoisotopic): 3092.4098 | 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. Zaschke-Kriesche J, Reiners J, Lagedroste M, Smits SHJ.. (2019) Influence of nisin hinge-region variants on lantibiotic immunity and resistance proteins., 27 (17): [PMID:31331652] [10.1016/j.bmc.2019.07.014] |
Source
Source(1):