ID: ALA384228
PubChem CID: 44269413
Max Phase: Preclinical
Molecular Formula: C54H105N11O27S4
Molecular Weight: 1468.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC1OC(OC2C(CSCCOCCSSCCOCCSCC3OC(OC4C(O)C(O)CC(N)C4OC4OC(CN)C(O)C(O)C4N)C(O)C3OC3OC(CN)C(O)C(O)C3N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
Standard InChI: InChI=1S/C54H105N11O27S4/c55-11-21-33(69)37(73)27(62)49(81-21)87-43-18(60)9-17(59)31(67)47(43)91-53-41(77)45(89-51-29(64)39(75)35(71)23(13-57)83-51)25(85-53)15-93-5-1-79-3-7-95-96-8-4-80-2-6-94-16-26-46(90-52-30(65)40(76)36(72)24(14-58)84-52)42(78)54(86-26)92-48-32(68)20(66)10-19(61)44(48)88-50-28(63)38(74)34(70)22(12-56)82-50/h17-54,66-78H,1-16,55-65H2
Standard InChI Key: KWHGXVUTJIEFKA-UHFFFAOYSA-N
Molfile:
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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: 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: 1468.75 | Molecular Weight (Monoisotopic): 1467.6064 | 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] |
Source(1):