[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]triazol-4-yl]-hydroxy-phosphinate

ID: ALA4203412

Chembl Id: CHEMBL4203412

PubChem CID: 145975543

Max Phase: Preclinical

Molecular Formula: C13H17N8O7P

Molecular Weight: 428.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cn([C@@H]2O[C@H](Cn3cc(P(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21

Standard InChI:  InChI=1S/C13H17N8O7P/c1-19-4-21(10-7(19)11(24)16-13(14)15-10)12-9(23)8(22)5(28-12)2-20-3-6(17-18-20)29(25,26)27/h3-5,8-9,12,22-23H,2H2,1H3,(H4-,14,15,16,24,25,26,27)/t5-,8-,9-,12-/m1/s1

Standard InChI Key:  OXYNPFVALCVOEE-JJNLEZRASA-N

Alternative Forms

1. Parent:

   

   ALA4203412

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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: 428.30

Molecular Weight (Monoisotopic): 428.0958

AlogP: -4.79

#Rotatable Bonds: 4

Polar Surface Area: 221.34

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.20

CX Basic pKa: 0.31

CX LogP: -8.29

CX LogD: -10.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: 0.37

References

1. Kozarski M, Kubacka D, Wojtczak BA, Kasprzyk R, Baranowski MR, Kowalska J..  (2018)  7-Methylguanosine monophosphate analogues with 5'-(1,2,3-triazoyl) moiety: Synthesis and evaluation as the inhibitors of cNIIIB nucleotidase.,  26  (1): [PMID:29195795] [10.1016/j.bmc.2017.11.032]

Source

Source(1):

• Scientific Literature