2-{[6-({[(2S,3S,4R,5R)-3-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxyoxolan-2-yl]methyl}sulfanyl)hexyl]sulfanyl}-N-{2-[2-(6-amino-9H-purin-9-yl)-N-[({2-[N-(carbamoylmethyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]ethyl}carbamoyl)methyl]acetamido]ethyl}acetamide

ID: ALA434364

PubChem CID: 44417198

Max Phase: Preclinical

Molecular Formula: C53H88N18O19S2

Molecular Weight: 1345.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)C(=O)Cn2cnc3c(N)ncnc32)CC(N)=O)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C53H88N18O19S2/c1-24-15-70(53(84)67-49(24)83)18-33(75)68(16-30(58)72)8-6-62-31(73)17-69(34(76)19-71-23-66-37-47(61)64-22-65-48(37)71)9-7-63-32(74)21-92-11-5-3-2-4-10-91-20-29-45(89-51-36(60)42(81)40(79)28(14-55)86-51)43(82)52(87-29)90-46-38(77)25(56)12-26(57)44(46)88-50-35(59)41(80)39(78)27(13-54)85-50/h15,22-23,25-29,35-36,38-46,50-52,77-82H,2-14,16-21,54-57,59-60H2,1H3,(H2,58,72)(H,62,73)(H,63,74)(H2,61,64,65)(H,67,83,84)/t25-,26+,27-,28+,29-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52+/m1/s1

Standard InChI Key:  YIPZAXXLIGRRMD-UPQPVKKLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA434364

   N-[2-[[2-[2-[[2-[6-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]m

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: 1345.53

Molecular Weight (Monoisotopic): 1344.5915

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. Hyun S, Lee KH, Yu J..  (2006)  A strategy for the design of selective RNA binding agents. Preparation and RRE RNA binding affinities of a neomycin-peptide nucleic acid heteroconjugate library.,  16  (18): [PMID:16875816] [10.1016/j.bmcl.2006.06.094]

Source

Source(1):

• Scientific Literature