ID: ALA1160368
PubChem CID: 44310605
Max Phase: Preclinical
Molecular Formula: C85H103N27O40P6
Molecular Weight: 2328.75
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)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(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/C85H103N27O40P6/c1-41-26-107(85(119)103-75(41)114)58-20-47(53(140-58)30-132-27-44-15-16-45(133-28-42-11-7-5-8-12-42)46(19-44)134-29-43-13-9-6-10-14-43)150-158(130,131)152-80-52(25-63(145-80)112-40-97-68-74(112)101-84(90)106(4)79(68)118)151-157(128,129)139-34-57-51(24-62(144-57)111-39-96-67-73(111)100-83(89)105(3)78(67)117)149-156(126,127)138-33-56-50(23-61(143-56)110-38-95-66-72(110)99-82(88)104(2)77(66)116)148-155(124,125)137-32-55-49(21-59(141-55)108-36-93-64-69(86)91-35-92-70(64)108)147-154(122,123)136-31-54-48(146-153(120,121)135-18-17-113)22-60(142-54)109-37-94-65-71(109)98-81(87)102-76(65)115/h5-16,19,26,35-40,47-63,69,80,113H,17-18,20-25,27-34,86H2,1-4H3,(H2,88,99)(H2,89,100)(H2,90,101)(H,91,92)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,103,114,119)(H3,87,98,102,115)/t47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69?,80+/m0/s1
Standard InChI Key: SRTUUAFKGGBJCX-AHMPYYLQSA-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: 2328.75 | Molecular Weight (Monoisotopic): 2327.5281 | 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):