N,N'-Dimethyl-N,N'-di-[5'-deoxy-5'-N-methyl-N'-(4-butyryl)-adenosine]-1,6-diaminohexane diiodide

ID: ALA1939728

Chembl Id: CHEMBL1939728

PubChem CID: 57400693

Max Phase: Preclinical

Molecular Formula: C38H62I2N14O8

Molecular Weight: 843.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]

Standard InChI:  InChI=1S/C38H60N14O8.2HI/c1-51(2,17-23-29(55)31(57)37(59-23)49-21-47-27-33(39)43-19-45-35(27)49)15-9-11-25(53)41-13-7-5-6-8-14-42-26(54)12-10-16-52(3,4)18-24-30(56)32(58)38(60-24)50-22-48-28-34(40)44-20-46-36(28)50;;/h19-24,29-32,37-38,55-58H,5-18H2,1-4H3,(H4-2,39,40,41,42,43,44,45,46,53,54);2*1H/t23-,24-,29-,30-,31-,32-,37-,38-;;/m1../s1

Standard InChI Key:  KAOTYCNYTUTTQG-SRPCAPLNSA-N

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: 843.00

Molecular Weight (Monoisotopic): 842.4864

AlogP: -1.42

#Rotatable Bonds: 21

Polar Surface Area: 296.82

Molecular Species: NEUTRAL

HBA: 18

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.11

CX Basic pKa: 5.22

CX LogP: -10.95

CX LogD: -10.95

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.26

References

1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A..  (2012)  Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues.,  22  (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017]

Source

Source(1):

• Scientific Literature