N,N'-Dimethyl-N,N'-di-[5'-deoxy-5'-N-methyl-N'-(4-butyryl)-adenosine]-1,3-diaminopropane diiodide

ID: ALA1939727

Chembl Id: CHEMBL1939727

PubChem CID: 57398974

Max Phase: Preclinical

Molecular Formula: C35H56I2N14O8

Molecular Weight: 800.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCC(=O)NCCCNC(=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/C35H54N14O8.2HI/c1-48(2,14-20-26(52)28(54)34(56-20)46-18-44-24-30(36)40-16-42-32(24)46)12-5-8-22(50)38-10-7-11-39-23(51)9-6-13-49(3,4)15-21-27(53)29(55)35(57-21)47-19-45-25-31(37)41-17-43-33(25)47;;/h16-21,26-29,34-35,52-55H,5-15H2,1-4H3,(H4-2,36,37,38,39,40,41,42,43,50,51);2*1H/t20-,21-,26-,27-,28-,29-,34-,35-;;/m1../s1

Standard InChI Key:  IVSFOCIXXIYRKQ-CLYRIGIUSA-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: 800.92

Molecular Weight (Monoisotopic): 800.4395

AlogP: -2.60

#Rotatable Bonds: 18

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: -12.36

CX LogD: -12.36

Aromatic Rings: 4

Heavy Atoms: 57

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