ID: ALA4282810
Chembl Id: CHEMBL4282810
PubChem CID: 145981810
Max Phase: Preclinical
Molecular Formula: C84H89Cl2N13O28
Molecular Weight: 1799.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCOCc1cn(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/C84H89Cl2N13O28/c1-3-4-14-121-37-46-34-98(96-94-46)13-15-118-16-17-119-18-19-120-20-21-122-38-47-35-99(97-95-47)72-42-7-10-57(105)61(28-42)123-50-25-44(24-48(102)31-50)67-79(112)91-68-45-29-62(124-59-11-5-40(22-53(59)85)23-55(77(110)89-67)88-82(72)115)73(107)63(30-45)125-60-12-8-43(27-54(60)86)76(127-84-70(87-39(2)101)75(109)74(108)64(36-100)126-84)71-81(114)92-69(83(116)117)52-32-49(103)33-58(106)65(52)51-26-41(6-9-56(51)104)66(78(111)93-71)90-80(68)113/h5-12,22,24-35,55,64,66-72,74-76,80,84,90,100,102-109,113H,3-4,13-21,23,36-38H2,1-2H3,(H,87,101)(H,88,115)(H,89,110)(H,91,112)(H,92,114)(H,93,111)(H,116,117)/t55-,64-,66-,67+,68-,69-,70-,71-,72-,74-,75-,76-,80?,84+/m1/s1
Standard InChI Key: SENSVMCHWGBJSK-CDAWNBLDSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 1799.61 | Molecular Weight (Monoisotopic): 1797.5317 | 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] |
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