ethyl 6-acetoxy-5-((4-(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-octadecaazaheptapentacontan-57-yl)-1H-1,2,3-triazol-1-yl)methyl)-2,7,8-trimethylchroman-2-carboxylate

ID: ALA3775106

PubChem CID: 127034114

Max Phase: Preclinical

Molecular Formula: C119H149N55O33

Molecular Weight: 2877.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(C)CCc2c(Cn3cc(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)Cn4cnc5c(=O)[nH]c(N)nc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cnc5c(N)ncnc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)C(=O)Cn4cnc5c(N)ncnc54)C(=O)Cn4ccc(N)nc4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)nn3)c(OC(C)=O)c(C)c(C)c2O1

Standard InChI:  InChI=1S/C119H149N55O33/c1-8-205-111(199)119(7)15-11-71-72(99(206-69(6)175)67(4)68(5)100(71)207-119)40-174-39-70(154-155-174)9-10-77(177)128-16-29-160(89(189)53-168-37-65(2)107(195)152-117(168)203)45-81(181)133-21-33-161(90(190)54-169-38-66(3)108(196)153-118(169)204)46-82(182)130-18-30-158(87(187)51-166-26-13-74(121)146-115(166)201)43-79(179)135-23-35-163(93(193)56-171-62-142-96-102(125)138-60-140-104(96)171)48-84(184)136-24-36-164(94(194)58-173-64-144-98-106(173)149-113(127)151-110(98)198)49-85(185)132-20-32-159(88(188)52-167-27-14-75(122)147-116(167)202)44-80(180)134-22-34-162(92(192)55-170-61-141-95-101(124)137-59-139-103(95)170)47-83(183)131-19-31-157(86(186)50-165-25-12-73(120)145-114(165)200)42-78(178)129-17-28-156(41-76(123)176)91(191)57-172-63-143-97-105(172)148-112(126)150-109(97)197/h12-14,25-27,37-39,59-64H,8-11,15-24,28-36,40-58H2,1-7H3,(H2,123,176)(H,128,177)(H,129,178)(H,130,182)(H,131,183)(H,132,185)(H,133,181)(H,134,180)(H,135,179)(H,136,184)(H2,120,145,200)(H2,121,146,201)(H2,122,147,202)(H2,124,137,139)(H2,125,138,140)(H,152,195,203)(H,153,196,204)(H3,126,148,150,197)(H3,127,149,151,198)

Standard InChI Key:  FCKHEHMSXLNBET-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3775106

   ---

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: 2877.85

Molecular Weight (Monoisotopic): 2876.1672

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