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-[2-(6-amino-9H-purin-9-yl)-N-(carbamoylmethyl)acetamido]ethyl}carbamoyl)methyl]acetamido]ethyl}acetamide

ID: ALA434562

PubChem CID: 44417197

Max Phase: Preclinical

Molecular Formula: C53H87N21O17S2

Molecular Weight: 1354.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[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)O[C@@H]2CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(N)ncnc32)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C53H87N21O17S2/c54-12-26-39(81)41(83)34(59)51(86-26)89-44-25(57)11-24(56)38(80)46(44)91-53-43(85)45(90-52-35(60)42(84)40(82)27(13-55)87-52)28(88-53)18-92-9-3-1-2-4-10-93-19-31(77)64-6-8-72(33(79)17-74-23-70-37-48(62)66-21-68-50(37)74)15-30(76)63-5-7-71(14-29(58)75)32(78)16-73-22-69-36-47(61)65-20-67-49(36)73/h20-28,34-35,38-46,51-53,80-85H,1-19,54-57,59-60H2,(H2,58,75)(H,63,76)(H,64,77)(H2,61,65,67)(H2,62,66,68)/t24-,25+,26-,27+,28-,34-,35-,38+,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-,53+/m1/s1

Standard InChI Key:  DGXPGPFGABTGBT-PZQYUVQKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA434562

   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: 1354.54

Molecular Weight (Monoisotopic): 1353.6030

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