ID: ALA2368770
PubChem CID: 73345343
Max Phase: Preclinical
Molecular Formula: C48H67N7O18
Molecular Weight: 1030.09
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)C1=CC2Oc3cc(N(C)C)ccc3C(c3ccc(C(=O)NC[C@@H]4O[C@H](O[C@H]5[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@H](N)C[C@@H](N)[C@H]6O[C@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6N)O[C@@H]5CO)[C@H](N)[C@H](O)[C@@H]4O)cc3C(=O)O)=C2C=C1
Standard InChI: InChI=1S/C48H67N7O18/c1-54(2)19-6-9-22-27(12-19)67-28-13-20(55(3)4)7-10-23(28)32(22)21-8-5-18(11-24(21)45(65)66)44(64)53-15-29-36(59)38(61)33(51)46(68-29)72-42-31(17-57)70-48(40(42)63)73-43-35(58)25(49)14-26(50)41(43)71-47-34(52)39(62)37(60)30(16-56)69-47/h5-13,25-27,29-31,33-43,46-48,56-63H,14-17,49-52H2,1-4H3,(H,53,64)(H,65,66)/t25-,26-,27?,29+,30+,31-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,46-,47-,48+/m1/s1
Standard InChI Key: FTQIPUIASISKOY-KFALYHEVSA-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: 1030.09 | Molecular Weight (Monoisotopic): 1029.4543 | 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, 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] |
| 3. Tok JB, Wong W, Baboolal N.. (2002) Binding of aminoglycoside antibiotics with modified A-site 16S rRNA construct containing non-nucleotide linkers., 12 (3): [PMID:11814798] [10.1016/s0960-894x(01)00760-0] |
Source(1):