ID: ALA1160377
PubChem CID: 44310915
Max Phase: Preclinical
Molecular Formula: C83H99N27O40P6
Molecular Weight: 2300.70
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)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]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](n4cnc5c4N=CNC5N)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OCCO)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C83H99N27O40P6/c1-39-24-105(83(117)103-73(39)112)56-18-45(51(138-56)28-130-25-42-13-14-43(131-26-40-9-5-3-6-10-40)44(17-42)132-27-41-11-7-4-8-12-41)148-156(128,129)150-78-50(23-61(143-78)110-37-94-65-71(110)98-81(87)102-76(65)115)149-155(126,127)137-32-55-48(21-59(141-55)108-36-93-64-70(108)97-80(86)101-75(64)114)146-154(124,125)136-31-54-49(22-60(142-54)109-38-95-66-72(109)99-82(88)104(2)77(66)116)147-153(122,123)135-30-53-47(19-57(139-53)106-34-91-62-67(84)89-33-90-68(62)106)145-152(120,121)134-29-52-46(144-151(118,119)133-16-15-111)20-58(140-52)107-35-92-63-69(107)96-79(85)100-74(63)113/h3-14,17,24,33-38,45-61,67,78,111H,15-16,18-23,25-32,84H2,1-2H3,(H2,88,99)(H,89,90)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,103,112,117)(H3,85,96,100,113)(H3,86,97,101,114)(H3,87,98,102,115)/t45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,67?,78+/m0/s1
Standard InChI Key: FTOHJYULFDWYDL-BCGZQZCCSA-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: 2300.70 | Molecular Weight (Monoisotopic): 2299.4968 | 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):