ID: ALA1160370
PubChem CID: 44310749
Max Phase: Preclinical
Molecular Formula: C63H73N17O28P4
Molecular Weight: 1640.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)O[C@H]3O[C@@H](n4cnc5c(=O)n(C)c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)n(C)c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)n(C)c(N)nc54)C[C@@H]3OP(=O)(O)O)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C63H73N17O28P4/c1-32-22-77(63(85)73-55(32)81)45-19-39(42(100-45)26-95-23-35-15-16-36(96-24-33-11-7-5-8-12-33)37(17-35)97-25-34-13-9-6-10-14-34)106-112(93,94)108-59-41(21-48(103-59)80-31-69-51-54(80)72-62(66)76(4)58(51)84)107-111(91,92)99-28-44-40(20-47(102-44)79-30-68-50-53(79)71-61(65)75(3)57(50)83)105-110(89,90)98-27-43-38(104-109(86,87)88)18-46(101-43)78-29-67-49-52(78)70-60(64)74(2)56(49)82/h5-17,22,29-31,38-48,59H,18-21,23-28H2,1-4H3,(H2,64,70)(H2,65,71)(H2,66,72)(H,89,90)(H,91,92)(H,93,94)(H,73,81,85)(H2,86,87,88)/t38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,59+/m0/s1
Standard InChI Key: LIVFFJGTCBIPSY-DFNKGCOPSA-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: 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: 1640.26 | Molecular Weight (Monoisotopic): 1639.3761 | 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. Koizumi M, Akahori K, Ohmine T, Tsutsumi S, Sone J, Kosaka T, Kaneko M, Kimura S, Shimada K.. (2000) Biologically active oligodeoxyribonucleotides. Part 12: N2-methylation of 2'-deoxyguanosines enhances stability of parallel G-quadruplex and anti-HIV-1 activity., 10 (19): [PMID:11012032] [10.1016/s0960-894x(00)00432-7] |
Source(1):