(S)-6,12,24,36,48-pentakis(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)-60-(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-80-(2-amino-6-vinyl-9H-purin-9-yl)-30,42-bis(2-(6-amino-9H-purin-9-yl)acetyl)-78-(2-aminoethyl)-2-(3-guanidinopropyl)-18,54,66,72-tetrakis(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl)-4,10,16,22,28,34,40,46,52,58,64,70,76,79-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaazaoctacontan-1-oic acid

ID: ALA3913642

PubChem CID: 134142227

Max Phase: Preclinical

Molecular Formula: C146H189N73O42

Molecular Weight: 3638.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1nc(N)nc2c1ncn2CC(=O)N(CCN)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(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C146H189N73O42/c1-6-86-119-127(187-136(157)181-86)218(78-176-119)74-115(242)194(33-14-147)50-93(220)159-20-38-199(111(238)68-212-46-82(2)129(246)190-143(212)258)57-100(227)165-22-40-201(113(240)70-214-48-84(4)131(248)192-145(214)260)58-101(228)169-26-44-205(118(245)75-219-81-179-122-128(219)188-137(158)189-133(122)250)61-104(231)166-23-41-202(114(241)71-215-49-85(5)132(249)193-146(215)261)56-99(226)160-16-34-195(106(233)63-207-28-9-88(148)182-138(207)253)52-95(222)167-24-42-203(116(243)72-216-79-177-120-123(153)172-76-174-125(120)216)60-103(230)163-19-37-197(108(235)65-209-30-11-90(150)184-140(209)255)53-96(223)168-25-43-204(117(244)73-217-80-178-121-124(154)173-77-175-126(121)217)59-102(229)162-18-36-196(107(234)64-208-29-10-89(149)183-139(208)254)51-94(221)164-21-39-200(112(239)69-213-47-83(3)130(247)191-144(213)259)55-98(225)161-17-35-198(109(236)66-210-31-12-91(151)185-141(210)256)54-97(224)170-27-45-206(110(237)67-211-32-13-92(152)186-142(211)257)62-105(232)180-87(134(251)252)8-7-15-171-135(155)156/h6,9-13,28-32,46-49,76-81,87H,1,7-8,14-27,33-45,50-75,147H2,2-5H3,(H,159,220)(H,160,226)(H,161,225)(H,162,229)(H,163,230)(H,164,221)(H,165,227)(H,166,231)(H,167,222)(H,168,223)(H,169,228)(H,170,224)(H,180,232)(H,251,252)(H2,148,182,253)(H2,149,183,254)(H2,150,184,255)(H2,151,185,256)(H2,152,186,257)(H2,153,172,174)(H2,154,173,175)(H4,155,156,171)(H2,157,181,187)(H,190,246,258)(H,191,247,259)(H,192,248,260)(H,193,249,261)(H3,158,188,189,250)/t87-/m0/s1

Standard InChI Key:  DJVVVBLUXDKODB-NQBMTOJXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3913642

   ---

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: 3638.59

Molecular Weight (Monoisotopic): 3636.4897

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