| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270027
Max Phase: Preclinical
Molecular Formula: C92H118Cl2N11O34+
Molecular Weight: 1992.91
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[n+]1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)CO)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1
Standard InChI: InChI=1S/C92H117Cl2N11O34/c1-7-8-9-10-11-12-21-105-22-19-40(20-23-105)34-97-92(5)33-62(132-39(4)81(92)123)137-80-74(119)72(117)60(37-108)136-91(80)139-79-57-28-44-29-58(79)134-56-18-15-43(27-49(56)94)70(115)68-88(130)101-66(86(128)104-89(131)76(121)75(120)78(54(112)35-106)138-90-77(122)73(118)71(116)59(36-107)135-90)47-30-45(109)31-53(111)63(47)46-25-41(13-16-52(46)110)64(84(126)103-68)100-85(127)65(44)99-83(125)51(32-61(95)113)98-87(129)67(102-82(124)50(96-6)24-38(2)3)69(114)42-14-17-55(133-57)48(93)26-42/h13-20,22-23,25-31,38-39,50-51,54,59-60,62,64-78,80-81,90-91,96-97,106-108,112,114-123H,7-12,21,24,32-37H2,1-6H3,(H11-,95,98,99,100,101,102,103,104,109,110,111,113,124,125,126,127,128,129,130,131)/p+1/t39-,50+,51-,54+,59+,60+,62-,64+,65+,66-,67+,68-,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,80+,81+,90-,91-,92-/m0/s1
Standard InChI Key: MBTMQBCASPNNLJ-SCXSIMLESA-O
Associated Targets(non-human)
Enterococcus faecium 13803 Activities
Enterococcus faecalis 29875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 1992.91 | Molecular Weight (Monoisotopic): 1990.7214 | 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. Dhanda G, Sarkar P, Samaddar S, Haldar J.. (2019) Battle against Vancomycin-Resistant Bacteria: Recent Developments in Chemical Strategies., 62 (7.0): [PMID:30404451] [10.1021/acs.jmedchem.8b01093] |
Source
Source(1):