2-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)ethyl 1-amino-9,21,39-tris(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)-3,27-bis(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-15,33-bis(2-(6-amino-9H-purin-9-yl)acetyl)-45,51-bis(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl)-1,7,13,19,25,31,37,43,49,55-decaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaazaoctapentacontan-58-oate

ID: ALA3775838

PubChem CID: 127030199

Max Phase: Preclinical

Molecular Formula: C113H136N52O32

Molecular Weight: 2734.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(CCOC(=O)CCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C113H136N52O32/c1-62-36-160(112(195)146-103(62)188)50-84(179)152(27-14-122-72(167)8-9-90(185)197-35-13-65-64(3)95(186)66-6-4-5-7-67(66)96(65)187)42-76(171)127-19-31-153(85(180)51-161-37-63(2)104(189)147-113(161)196)43-77(172)124-16-28-150(82(177)48-158-24-11-69(115)140-110(158)193)40-74(169)129-21-33-155(88(183)53-163-59-136-92-98(119)132-57-134-100(92)163)45-79(174)130-22-34-156(89(184)55-165-61-138-94-102(165)143-108(121)145-106(94)191)46-80(175)126-18-30-151(83(178)49-159-25-12-70(116)141-111(159)194)41-75(170)128-20-32-154(87(182)52-162-58-135-91-97(118)131-56-133-99(91)162)44-78(173)125-17-29-149(81(176)47-157-23-10-68(114)139-109(157)192)39-73(168)123-15-26-148(38-71(117)166)86(181)54-164-60-137-93-101(164)142-107(120)144-105(93)190/h4-7,10-12,23-25,36-37,56-61H,8-9,13-22,26-35,38-55H2,1-3H3,(H2,117,166)(H,122,167)(H,123,168)(H,124,172)(H,125,173)(H,126,175)(H,127,171)(H,128,170)(H,129,169)(H,130,174)(H2,114,139,192)(H2,115,140,193)(H2,116,141,194)(H2,118,131,133)(H2,119,132,134)(H,146,188,195)(H,147,189,196)(H3,120,142,144,190)(H3,121,143,145,191)

Standard InChI Key:  JMMHCDMMHIGXOE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3775838

   ---

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: 2734.66

Molecular Weight (Monoisotopic): 2733.0613

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. Browne EC, Parakh S, Duncan LF, Langford SJ, Atkin JD, Abbott BM..  (2016)  Efficacy of peptide nucleic acid and selected conjugates against specific cellular pathologies of amyotrophic lateral sclerosis.,  24  (7): [PMID:26935939] [10.1016/j.bmc.2016.02.022]

Source

Source(1):

• Scientific Literature