ID: ALA385529
PubChem CID: 44273232
Max Phase: Preclinical
Molecular Formula: C82H115Cl2NO39
Molecular Weight: 1809.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1cc(C)c(C(=O)O[C@@H]2CO[C@]3(O[C@H]4[C@@H](OCCO)[C@H](O[C@@H]5O[C@H](COC)[C@@H](O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@H]8O[C@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O[C@H]%11C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O%11)[C@H](OC(=O)c%11c(C)c(Cl)c(OCC=C)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@]8(C)[C@@H]7O)[C@@]6(C)O)[C@H](O)[C@@H]5OC)OC[C@@H]4O3)[C@@H]3OCO[C@H]32)c(OCC=C)c1
Standard InChI: InChI=1S/C82H115Cl2NO39/c1-19-23-100-43-27-36(4)52(45(28-43)101-24-20-2)72(90)113-48-34-107-82(71-62(48)105-35-106-71)121-49-33-104-74(66(61(49)122-82)103-26-22-86)119-75-65(98-17)56(88)60(47(114-75)32-95-14)117-77-79(12,92)70(59(96-15)39(7)111-77)118-76-67(89)80(13)69(42(10)110-76)123-81(124-80)30-44(87)57(40(8)120-81)115-50-29-46(112-51-31-78(11,85(93)94)68(99-18)41(9)109-51)58(38(6)108-50)116-73(91)53-37(5)54(83)64(102-25-21-3)55(84)63(53)97-16/h19-21,27-28,38-42,44,46-51,56-62,65-71,74-77,86-89,92H,1-3,22-26,29-35H2,4-18H3/t38-,39-,40-,41+,42-,44-,46-,47-,48-,49+,50+,51+,56+,57-,58-,59+,60-,61-,62+,65+,66-,67-,68+,69-,70+,71-,74+,75+,76+,77+,78+,79-,80-,81-,82-/m1/s1
Standard InChI Key: KVJYCTXZJWJLRZ-PSUROFORSA-N
Molfile:
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M CHG 2 11 1 73 -1
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: Small molecule | 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: 1809.70 | Molecular Weight (Monoisotopic): 1807.6423 | 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. Ganguly AK, McCormick JL, Saksena AK, Das PR, Chan TM.. (1999) Chemical modifications and structure activity studies of ziracin and related everninomicin antibiotics., 9 (8): [PMID:10328315] [10.1016/s0960-894x(99)00163-8] |
Source(1):