ID: ALA4292633
Chembl Id: CHEMBL4292633
PubChem CID: 145986953
Max Phase: Preclinical
Molecular Formula: C88H97Cl2N13O28
Molecular Weight: 1855.71
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCOCc1cn(CCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)nn1
Standard InChI: InChI=1S/C88H97Cl2N13O28/c1-3-4-5-6-7-8-18-125-41-50-38-102(100-98-50)17-19-122-20-21-123-22-23-124-24-25-126-42-51-39-103(101-99-51)76-46-11-14-61(109)65(32-46)127-54-29-48(28-52(106)35-54)71-83(116)95-72-49-33-66(128-63-15-9-44(26-57(63)89)27-59(81(114)93-71)92-86(76)119)77(111)67(34-49)129-64-16-12-47(31-58(64)90)80(131-88-74(91-43(2)105)79(113)78(112)68(40-104)130-88)75-85(118)96-73(87(120)121)56-36-53(107)37-62(110)69(56)55-30-45(10-13-60(55)108)70(82(115)97-75)94-84(72)117/h9-16,26,28-39,59,68,70-76,78-80,84,88,94,104,106-113,117H,3-8,17-25,27,40-42H2,1-2H3,(H,91,105)(H,92,119)(H,93,114)(H,95,116)(H,96,118)(H,97,115)(H,120,121)/t59-,68-,70-,71+,72-,73-,74-,75-,76-,78-,79-,80-,84?,88+/m1/s1
Standard InChI Key: KTSYQFBIZZEHEM-AFCWIRMISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1855.71 | Molecular Weight (Monoisotopic): 1853.5943 | 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: |
| 1. Szűcs Z, Kelemen V, Le Thai S, Csávás M, Rőth E, Batta G, Stevaert A, Vanderlinden E, Naesens L, Herczegh P, Borbás A.. (2018) Structure-activity relationship studies of lipophilic teicoplanin pseudoaglycon derivatives as new anti-influenza virus agents., 157 [PMID:30170320] [10.1016/j.ejmech.2018.08.058] |
Source(1):
