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

ID: ALA409179

PubChem CID: 135967820

Max Phase: Preclinical

Molecular Formula: C53H87N21O18S2

Molecular Weight: 1370.54

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(O)nc(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C53H87N21O18S2/c54-12-25-38(81)40(83)33(59)50(87-25)90-43-24(57)11-23(56)37(80)45(43)92-52-42(85)44(91-51-34(60)41(84)39(82)26(13-55)88-51)27(89-52)18-93-9-3-1-2-4-10-94-19-30(77)64-6-8-72(32(79)16-73-21-67-35-46(61)65-20-66-47(35)73)15-29(76)63-5-7-71(14-28(58)75)31(78)17-74-22-68-36-48(74)69-53(62)70-49(36)86/h20-27,33-34,37-45,50-52,80-85H,1-19,54-57,59-60H2,(H2,58,75)(H,63,76)(H,64,77)(H2,61,65,66)(H3,62,69,70,86)/t23-,24+,25-,26+,27-,33-,34-,37+,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-,52+/m1/s1

Standard InChI Key:  BNVXTQJFWNLWGO-VHWULZJLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA409179

   ---

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: 1370.54

Molecular Weight (Monoisotopic): 1369.5979

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