(+/-)-2',3'-dibenzyl-S-adenosylmethionine iodide

ID: ALA1933120

Chembl Id: CHEMBL1933120

PubChem CID: 56648143

Max Phase: Preclinical

Molecular Formula: C29H35IN6O5S

Molecular Weight: 579.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.[I-]

Standard InChI:  InChI=1S/C29H34N6O5S.HI/c1-41(13-12-21(30)29(36)37)16-22-24(38-14-19-8-4-2-5-9-19)25(39-15-20-10-6-3-7-11-20)28(40-22)35-18-34-23-26(31)32-17-33-27(23)35;/h2-11,17-18,21-22,24-25,28H,12-16,30H2,1H3,(H2-,31,32,33,36,37);1H/t21-,22+,24+,25+,28+,41?;/m0./s1

Standard InChI Key:  QKAPBDIIHUNFJR-RJVWTHOMSA-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: 579.70

Molecular Weight (Monoisotopic): 579.2384

AlogP: 2.53

#Rotatable Bonds: 13

Polar Surface Area: 160.63

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.61

CX Basic pKa: 9.41

CX LogP: -0.58

CX LogD: -0.59

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: 0.55

References

1. Li J, Wei H, Zhou MM..  (2011)  Structure-guided design of a methyl donor cofactor that controls a viral histone H3 lysine 27 methyltransferase activity.,  54  (21): [PMID:21958314] [10.1021/jm201000j]

Source

Source(1):

• Scientific Literature