(S)-1-amino-58-(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)-28,52,64,70-tetrakis(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-84-(6-amino-9H-purin-9-yl)-10,22-bis(2-(6-amino-9H-purin-9-yl)acetyl)-82-(2-aminoethyl)-1-imino-16,34,40,46,76-pentakis(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl)-8,14,20,26,32,38,44,50,56,62,68,74,80,83-tetradecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82-heptacosaazatetraoctacontane-6-carboxylic acid

ID: ALA3958326

PubChem CID: 134155725

Max Phase: Preclinical

Molecular Formula: C148H188N78O43

Molecular Weight: 3747.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C148H188N78O43/c1-78-37-215(144(265)196-128(78)253)56-99(241)203(26-12-160-85(227)42-201(24-9-149)104(246)61-220-71-179-111-118(151)173-68-176-121(111)220)46-89(231)167-19-34-211(109(251)66-225-76-184-116-126(225)190-141(158)194-135(116)260)53-96(238)170-21-35-212(110(252)67-226-77-185-117-127(226)191-142(159)195-136(117)261)50-93(235)161-11-25-202(98(240)55-214-23-8-84(150)187-143(214)264)43-86(228)166-18-32-209(107(249)64-223-74-182-114-124(223)188-139(156)192-133(114)258)51-94(236)165-16-30-206(102(244)59-218-40-81(4)131(256)199-147(218)268)45-88(230)162-13-27-204(100(242)57-216-38-79(2)129(254)197-145(216)266)44-87(229)163-14-28-205(101(243)58-217-39-80(3)130(255)198-146(217)267)47-90(232)168-20-33-210(108(250)65-224-75-183-115-125(224)189-140(157)193-134(115)259)52-95(237)169-17-31-208(105(247)62-221-72-180-112-119(152)174-69-177-122(112)221)49-92(234)164-15-29-207(103(245)60-219-41-82(5)132(257)200-148(219)269)48-91(233)171-22-36-213(54-97(239)186-83(137(262)263)7-6-10-172-138(154)155)106(248)63-222-73-181-113-120(153)175-70-178-123(113)222/h8,23,37-41,68-77,83H,6-7,9-22,24-36,42-67,149H2,1-5H3,(H,160,227)(H,161,235)(H,162,230)(H,163,229)(H,164,234)(H,165,236)(H,166,228)(H,167,231)(H,168,232)(H,169,237)(H,170,238)(H,171,233)(H,186,239)(H,262,263)(H2,150,187,264)(H2,151,173,176)(H2,152,174,177)(H2,153,175,178)(H4,154,155,172)(H,196,253,265)(H,197,254,266)(H,198,255,267)(H,199,256,268)(H,200,257,269)(H3,156,188,192,258)(H3,157,189,193,259)(H3,158,190,194,260)(H3,159,191,195,261)/t83-/m0/s1

Standard InChI Key:  SOSVCTQJXCBAJX-LAAYRCMPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3958326

   ---

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: 3747.63

Molecular Weight (Monoisotopic): 3745.4922

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. Akisawa T, Yamada K, Nagatsugi F..  (2016)  Synthesis of peptide nucleic acids (PNA) with a crosslinking agent to RNA and effective inhibition of dicer.,  26  (24): [PMID:27838183] [10.1016/j.bmcl.2016.11.002]

Source

Source(1):

• Scientific Literature