ID: ALA4785392
PubChem CID: 162665832
Max Phase: Preclinical
Molecular Formula: C86H96Cl2N10O28
Molecular Weight: 1788.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2ccc1cc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O
Standard InChI: InChI=1S/C86H96Cl2N10O28/c1-36(2)11-8-6-7-9-12-59(104)92-68-71(107)73(109)76(84(118)119)126-85(68)125-75-56-29-41-30-57(75)122-53-21-17-40(27-48(53)87)69(105)67-83(117)96-65(78(112)90-23-10-24-98(4)5)46-31-42(100)32-55(123-86-74(110)72(108)70(106)58(35-99)124-86)60(46)45-26-38(15-20-50(45)101)63(80(114)97-67)93-81(115)64(41)94-82(116)66-47-33-44(34-52(103)61(47)88)121-54-22-16-39(28-51(54)102)62(89-3)79(113)91-49(77(111)95-66)25-37-13-18-43(120-56)19-14-37/h13-22,26-34,36,49,58,62-74,76,85-86,89,99-103,105-110H,6-12,23-25,35H2,1-5H3,(H,90,112)(H,91,113)(H,92,104)(H,93,115)(H,94,116)(H,95,111)(H,96,117)(H,97,114)(H,118,119)/t49-,58-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72+,73+,74+,76+,85-,86+/m1/s1
Standard InChI Key: WXTZVXBCRXOFQN-WXQOIDJRSA-N
Molfile:
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M END| 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: 1788.66 | Molecular Weight (Monoisotopic): 1786.5773 | 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. Wetzel C,Lonneman M,Wu C. (2021) Polypharmacological drug actions of recently FDA approved antibiotics., 209 [PMID:33127170] [10.1016/j.ejmech.2020.112931] |
Source(1):