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ID: ALA4292262
Max Phase: Preclinical
Molecular Formula: C78H71Cl2N9O25S
Molecular Weight: 1637.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(O)N[C@H]3C(=O)N[C@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C78H71Cl2N9O25S/c1-31(91)81-65-69(99)68(98)57(30-90)113-78(65)114-70-35-13-17-53(46(80)23-35)112-56-26-37-25-55(67(56)97)111-52-16-10-32(18-45(52)79)19-47-71(100)83-61(73(102)85-62(37)74(103)84-60-33-11-14-49(94)43(22-33)59-44(28-39(93)29-51(59)96)64(77(106)107)86-76(105)66(70)87-72(60)101)36-20-38(92)27-40(21-36)110-54-24-34(12-15-50(54)95)63(75(104)82-47)88-115(108,109)58-9-5-6-41-42(58)7-4-8-48(41)89(2)3/h4-18,20-29,47,57,60-66,68-70,74,78,84,88,90,92-99,103H,19,30H2,1-3H3,(H,81,91)(H,82,104)(H,83,100)(H,85,102)(H,86,105)(H,87,101)(H,106,107)/t47-,57-,60-,61+,62-,63-,64-,65-,66-,68-,69-,70-,74?,78+/m1/s1
Standard InChI Key: KRYXROFZTKUQHH-NOGRSSJZSA-N
Associated Targets(Human)
HEL 299 144 Activities
A549 127892 Activities
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Associated Targets(non-human)
Influenza A virus 11224 Activities
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H3N2 subtype 329 Activities
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Influenza B virus 2113 Activities
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MDCK 10148 Activities
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Human coronavirus 229E 235 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 1637.44 | Molecular Weight (Monoisotopic): 1635.3659 | 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. 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
Source(1):