ID: ALA3037952
PubChem CID: 73346662
Max Phase: Preclinical
Molecular Formula: C49H97N11O22S4
Molecular Weight: 1320.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCC1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCOCCSSCCOCCSC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C49H97N11O22S4/c50-12-23-22(61)11-21(57)45(73-23)78-40-18(54)10-19(55)41(38(40)69)79-48-37(68)28(58)32(63)26(76-48)15-83-5-1-71-3-7-85-86-8-4-72-2-6-84-16-27-43(81-47-30(60)36(67)34(65)25(14-52)75-47)39(70)49(77-27)82-44-31(62)17(53)9-20(56)42(44)80-46-29(59)35(66)33(64)24(13-51)74-46/h17-49,61-70H,1-16,50-60H2/t17-,18-,19+,20+,21+,22-,23+,24+,25?,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45+,46+,47+,48+,49-/m0/s1
Standard InChI Key: XIANNABTLWJMAC-AQTKNIJUSA-N
Molfile:
RDKit 2D
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M END| 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: 1320.64 | Molecular Weight (Monoisotopic): 1319.5692 | 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. Tok JB, Dunn LJ, Des Jean RC.. (2001) Binding of dimeric aminoglycosides to the HIV-1 rev responsive element (RRE) RNA construct., 11 (9): [PMID:11354359] [10.1016/s0960-894x(01)00149-4] |
| 2. Tok JB, Huffman GR.. (2000) Enhanced binding of aminoglycoside dimers to a "dimerized" A-site 16S rRNA construct., 10 (14): [PMID:10915059] [10.1016/s0960-894x(00)00299-7] |
| 3. Wang H, Tor Y. (1997) Dimeric aminoglycosides: Design, synthesis and RNA binding, 7 (14): [10.1016/S0960-894X(97)00339-9] |
| 4. Tok JB, Fenker J.. (2001) Novel synthesis and RNA-binding properties of aminoglycoside dimers conjugated via a naphthalene diimide-based intercalator., 11 (22): [PMID:11677142] [10.1016/s0960-894x(01)00602-3] |
Source(1):