4-(Adenosyl)[(dimethyl)amino)-N-(2-(4-(2-(4-(adenosyl)(dimethyl)amino)butanamido)ethoxy)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d][1,2,3]triazol-1-yl)ethyl)butanamide diiodide

ID: ALA1939725

Chembl Id: CHEMBL1939725

PubChem CID: 57400691

Max Phase: Preclinical

Molecular Formula: C44H69I2N17O9

Molecular Weight: 980.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=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/C44H67N17O9.2HI/c1-60(2,20-28-35(64)37(66)43(69-28)57-24-53-33-39(45)49-22-51-41(33)57)17-8-12-30(62)47-14-16-59-26-10-6-5-7-11-27(32(26)55-56-59)68-19-15-48-31(63)13-9-18-61(3,4)21-29-36(65)38(67)44(70-29)58-25-54-34-40(46)50-23-52-42(34)58;;/h22-25,27-29,35-38,43-44,64-67H,5-21H2,1-4H3,(H4-2,45,46,47,48,49,50,51,52,62,63);2*1H/t27?,28-,29-,35-,36-,37-,38-,43-,44-;;/m1../s1

Standard InChI Key:  IPTZBAHYWRVALJ-GYHDBSHOSA-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: 980.15

Molecular Weight (Monoisotopic): 979.5453

AlogP: -1.52

#Rotatable Bonds: 21

Polar Surface Area: 336.76

Molecular Species: NEUTRAL

HBA: 22

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.11

CX Basic pKa: 5.22

CX LogP: -10.82

CX LogD: -10.82

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.10

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