(S)-54-(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)-24,48,60,66-tetrakis(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-80-(2-amino-6-vinyl-9H-purin-9-yl)-6,18-bis(2-(6-amino-9H-purin-9-yl)acetyl)-78-(2-aminoethyl)-2-(3-guanidinopropyl)-12,30,36,42,72-pentakis(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: ALA3916189

PubChem CID: 134142285

Max Phase: Preclinical

Molecular Formula: C150H190N78O43

Molecular Weight: 3773.67

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)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cnc2c(N)ncnc21)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)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C150H190N78O43/c1-7-84-113-124(189-140(157)187-84)224(72-179-113)65-106(248)203(26-11-151)44-87(229)162-14-28-205(101(243)58-217-39-79(2)129(255)198-146(217)267)48-91(233)169-21-36-213(111(253)68-227-77-184-118-127(227)192-143(160)196-136(118)262)55-98(240)172-23-37-214(112(254)69-228-78-185-119-128(228)193-144(161)197-137(119)263)52-95(237)163-13-27-204(100(242)57-216-25-10-86(152)188-145(216)266)45-88(230)168-20-34-211(109(251)66-225-75-182-116-125(225)190-141(158)194-134(116)260)53-96(238)167-18-32-208(104(246)61-220-42-82(5)132(258)201-149(220)270)47-90(232)164-15-29-206(102(244)59-218-40-80(3)130(256)199-147(218)268)46-89(231)165-16-30-207(103(245)60-219-41-81(4)131(257)200-148(219)269)49-92(234)170-22-35-212(110(252)67-226-76-183-117-126(226)191-142(159)195-135(117)261)54-97(239)171-19-33-210(107(249)63-222-73-180-114-120(153)175-70-177-122(114)222)51-94(236)166-17-31-209(105(247)62-221-43-83(6)133(259)202-150(221)271)50-93(235)173-24-38-215(56-99(241)186-85(138(264)265)9-8-12-174-139(155)156)108(250)64-223-74-181-115-121(154)176-71-178-123(115)223/h7,10,25,39-43,70-78,85H,1,8-9,11-24,26-38,44-69,151H2,2-6H3,(H,162,229)(H,163,237)(H,164,232)(H,165,231)(H,166,236)(H,167,238)(H,168,230)(H,169,233)(H,170,234)(H,171,239)(H,172,240)(H,173,235)(H,186,241)(H,264,265)(H2,152,188,266)(H2,153,175,177)(H2,154,176,178)(H4,155,156,174)(H2,157,187,189)(H,198,255,267)(H,199,256,268)(H,200,257,269)(H,201,258,270)(H,202,259,271)(H3,158,190,194,260)(H3,159,191,195,261)(H3,160,192,196,262)(H3,161,193,197,263)/t85-/m0/s1

Standard InChI Key:  RANPHLOAWRZWRS-FEJZBLPBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3916189

   ---

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: 3773.67

Molecular Weight (Monoisotopic): 3771.5079

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