N-(2-{N-[({2-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(carbamoylmethyl)acetamido]ethyl}carbamoyl)methyl]-2-(6-amino-9H-purin-9-yl)acetamido}ethyl)-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}acetamide

ID: ALA374962

PubChem CID: 44417204

Max Phase: Preclinical

Molecular Formula: C52H87N19O18S2

Molecular Weight: 1330.52

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)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C52H87N19O18S2/c53-14-26-39(78)41(80)35(59)49(84-26)87-44-25(56)13-24(55)38(77)46(44)89-51-43(82)45(88-50-36(60)42(81)40(79)27(15-54)85-50)28(86-51)20-90-11-3-1-2-4-12-91-21-32(74)63-7-10-69(34(76)19-71-23-66-37-47(61)64-22-65-48(37)71)17-31(73)62-6-9-68(16-30(58)72)33(75)18-70-8-5-29(57)67-52(70)83/h5,8,22-28,35-36,38-46,49-51,77-82H,1-4,6-7,9-21,53-56,59-60H2,(H2,58,72)(H,62,73)(H,63,74)(H2,57,67,83)(H2,61,64,65)/t24-,25+,26-,27+,28-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51+/m1/s1

Standard InChI Key:  KTWBGTZYXXUFAC-DTVWCTMJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA374962

   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: 1330.52

Molecular Weight (Monoisotopic): 1329.5918

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