(TGGGA(m2dG))

ID: ALA1160378

PubChem CID: 44310927

Max Phase: Preclinical

Molecular Formula: C83H99N27O40P6

Molecular Weight: 2300.70

Molecule Type: Small molecule

Names and Identifiers

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)[nH]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)n(C)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)137-32-55-49(22-59(141-55)108-36-93-64-70(108)97-80(86)101-75(64)114)147-154(124,125)136-31-54-48(21-58(140-54)107-35-92-63-69(107)96-79(85)100-74(63)113)146-153(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)20-60(142-52)109-38-95-66-72(109)99-82(88)104(2)77(66)116/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:  PTYNRTASPQKUCU-BCGZQZCCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1160378

   [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-amino-1,6-dihydropurin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3-[hydroxy(2-hydroxyethoxy)phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxypho

Molecule Features

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

Calculated Properties

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: ┄

References

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

Source(1):

• Scientific Literature