TGGG

ID: ALA1160371

PubChem CID: 136016324

Max Phase: Preclinical

Molecular Formula: C60H67N17O28P4

Molecular Weight: 1598.18

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)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(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/C60H67N17O28P4/c1-29-19-74(60(82)73-52(29)78)42-16-36(39(97-42)23-92-20-32-12-13-33(93-21-30-8-4-2-5-9-30)34(14-32)94-22-31-10-6-3-7-11-31)103-109(90,91)105-56-38(18-45(100-56)77-28-66-48-51(77)69-59(63)72-55(48)81)104-108(88,89)96-25-41-37(17-44(99-41)76-27-65-47-50(76)68-58(62)71-54(47)80)102-107(86,87)95-24-40-35(101-106(83,84)85)15-43(98-40)75-26-64-46-49(75)67-57(61)70-53(46)79/h2-14,19,26-28,35-45,56H,15-18,20-25H2,1H3,(H,86,87)(H,88,89)(H,90,91)(H,73,78,82)(H2,83,84,85)(H3,61,67,70,79)(H3,62,68,71,80)(H3,63,69,72,81)/t35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,56+/m0/s1

Standard InChI Key:  KPSPVJAHQRNANX-QFQVUPOFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1160371

   ---

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: 1598.18

Molecular Weight (Monoisotopic): 1597.3292

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