2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonothiooxymethyl)tetrahydrofuran-2-yl)-7-methyl-9H-purin-1-ium-6-olate

ID: ALA4636472

Chembl Id: CHEMBL4636472

PubChem CID: 156011429

Max Phase: Preclinical

Molecular Formula: C11H16N5O7PS

Molecular Weight: 393.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21

Standard InChI:  InChI=1S/C11H16N5O7PS/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(23-10)2-22-24(20,21)25/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,25)/t4-,6-,7-,10-/m1/s1

Standard InChI Key:  IRIAOLOKILXSNT-KQYNXXCUSA-N

Alternative Forms

1. Parent:

   

   ALA4636472

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 393.32

Molecular Weight (Monoisotopic): 393.0508

AlogP: -2.42

#Rotatable Bonds: 4

Polar Surface Area: 179.89

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.90

CX Basic pKa: 1.96

CX LogP: -6.25

CX LogD: -6.65

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: 1.00

References

1. Golojuch S, Kopcial M, Strzelecka D, Kasprzyk R, Baran N, Sikorski PJ, Kowalska J, Jemielity J..  (2020)  Exploring tryptamine conjugates as pronucleotides of phosphate-modified 7-methylguanine nucleotides targeting cap-dependent translation.,  28  (13): [PMID:32362385] [10.1016/j.bmc.2020.115523]

Source

Source(1):

• Scientific Literature