ID: ALA4292227
Chembl Id: CHEMBL4292227
PubChem CID: 145988310
Max Phase: Preclinical
Molecular Formula: C86H93Cl2N13O28
Molecular Weight: 1827.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCOCc1cn(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/C86H93Cl2N13O28/c1-3-4-5-6-16-123-39-48-36-100(98-96-48)15-17-120-18-19-121-20-21-122-22-23-124-40-49-37-101(99-97-49)74-44-9-12-59(107)63(30-44)125-52-27-46(26-50(104)33-52)69-81(114)93-70-47-31-64(126-61-13-7-42(24-55(61)87)25-57(79(112)91-69)90-84(74)117)75(109)65(32-47)127-62-14-10-45(29-56(62)88)78(129-86-72(89-41(2)103)77(111)76(110)66(38-102)128-86)73-83(116)94-71(85(118)119)54-34-51(105)35-60(108)67(54)53-28-43(8-11-58(53)106)68(80(113)95-73)92-82(70)115/h7-14,24,26-37,57,66,68-74,76-78,82,86,92,102,104-111,115H,3-6,15-23,25,38-40H2,1-2H3,(H,89,103)(H,90,117)(H,91,112)(H,93,114)(H,94,116)(H,95,113)(H,118,119)/t57-,66-,68-,69+,70-,71-,72-,73-,74-,76-,77-,78-,82?,86+/m1/s1
Standard InChI Key: LOMAZHHUNGJJQR-BFEZYCLVSA-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: 1827.66 | Molecular Weight (Monoisotopic): 1825.5630 | 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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